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ENAMINE-ZINC04985876

 MMsINC code: MMs01572445
Type: Neutral
Formula: C17H19N5O2S
SMILES:   S(CC(=O)NCCC)c1nnc(n1Cc1occc1)-c1cccnc1
InChI:   InChI=1/C17H19N5O2S/c1-2-7-19-15(23)12-25-17-21-20-16(13-5-3-8-18-10-13)22(17)11-14-6-4-9-24-14/h3-6,8-10H,2,7,11-12H2,1H3,(H,19,23)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=85.008 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 357.438 g/mol  logS: -5.14907  SlogP: 2.8661  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0242297  Sterimol/B1: 2.91023  Sterimol/B2: 3.71619  Sterimol/B3: 4.95364
  Sterimol/B4: 6.34492  Sterimol/L: 20.0406 
 
 Surface and Volume Properties
  Accessible surface: 626.922  Positive charged surface: 391.604  Negative charged surface: 235.318  Volume: 330.125
  Hydrophobic surface: 460.195  Hydrophilic surface: 166.727
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.