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NCID-ZINC01634459

 MMsINC code: MMs02278473
Type: Neutral
Formula: C21H23N5O2S
SMILES:   S(=O)(=O)(c1c2nc3c(nc2n(CCN(C)C)c1N)cccc3)c1ccc(cc1)C
InChI:   InChI=1/C21H23N5O2S/c1-14-8-10-15(11-9-14)29(27,28)19-18-21(26(20(19)22)13-12-25(2)3)24-17-7-5-4-6-16(17)23-18/h4-11H,12-13,22H2,1-3H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=113.388 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 409.514 g/mol  logS: -4.91491  SlogP: 3.13592  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0881648  Sterimol/B1: 2.16076  Sterimol/B2: 3.26358  Sterimol/B3: 6.25571
  Sterimol/B4: 9.99995  Sterimol/L: 17.2602 
 
 Surface and Volume Properties
  Accessible surface: 678.048  Positive charged surface: 437.219  Negative charged surface: 240.829  Volume: 383.375
  Hydrophobic surface: 560.287  Hydrophilic surface: 117.761
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs02278474
NCID-ZINC01634459