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NCID-ZINC01700564

 MMsINC code: MMs02330307
Type: Neutral
Formula: C31H32N6O2S
SMILES:   S(=O)(=O)(N(CC)CC)c1ccc(cc1)CCNc1cc(nc2nc(c(nc12)-c1ccccc1)-
c1ccccc1)N
InChI:   InChI=1/C31H32N6O2S/c1-3-37(4-2)40(38,39)25-17-15-22(16-18-25)19-20-33-26-21-27(32)34-31-30(26)35-28(23-11-7-5-8-12-23)29(36-31)24-13-9-6-10-14-24/h5-18,21H,3-4,19-20H2,1-2H3,(H3,32,33,34,36)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=161.857 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 552.703 g/mol  logS: -8.15187  SlogP: 5.62607  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0315119  Sterimol/B1: 2.37436  Sterimol/B2: 4.53746  Sterimol/B3: 5.58687
  Sterimol/B4: 9.44201  Sterimol/L: 24.6411 
 
 Surface and Volume Properties
  Accessible surface: 872.312  Positive charged surface: 544.681  Negative charged surface: 323.434  Volume: 526.5
  Hydrophobic surface: 632.736  Hydrophilic surface: 239.576
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.