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NCID-ZINC01701951

 MMsINC code: MMs02331363
Type: Neutral
Formula: C19H24N6O2S
SMILES:   S(=O)(=O)(N(CC)CC)c1ccc(cc1)CCNc1cc(nc2nccnc12)N
InChI:   InChI=1/C19H24N6O2S/c1-3-25(4-2)28(26,27)15-7-5-14(6-8-15)9-10-21-16-13-17(20)24-19-18(16)22-11-12-23-19/h5-8,11-13H,3-4,9-10H2,1-2H3,(H3,20,21,23,24)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=91.9882 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 400.507 g/mol  logS: -3.36151  SlogP: 2.29207  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0481984  Sterimol/B1: 2.39317  Sterimol/B2: 3.00922  Sterimol/B3: 5.26636
  Sterimol/B4: 7.28981  Sterimol/L: 20.4428 
 
 Surface and Volume Properties
  Accessible surface: 670.265  Positive charged surface: 462.005  Negative charged surface: 208.26  Volume: 373.75
  Hydrophobic surface: 424.335  Hydrophilic surface: 245.93
 
 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: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.