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ENAMINE-ZINC04984278

 MMsINC code: MMs01572125
Type: Neutral
Formula: C20H17N5OS
SMILES:   S(CC(=O)c1[nH]ccc1)c1nnc(n1Cc1ccccc1)-c1cccnc1
InChI:   InChI=1/C20H17N5OS/c26-18(17-9-5-11-22-17)14-27-20-24-23-19(16-8-4-10-21-12-16)25(20)13-15-6-2-1-3-7-15/h1-12,22H,13-14H2

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Potential Energy
Epot(MMFF94)=88.8982 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 375.456 g/mol  logS: -5.39134  SlogP: 3.9579  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0565982  Sterimol/B1: 2.17395  Sterimol/B2: 2.43273  Sterimol/B3: 4.89022
  Sterimol/B4: 8.42279  Sterimol/L: 18.5774 
 
 Surface and Volume Properties
  Accessible surface: 622.446  Positive charged surface: 342.323  Negative charged surface: 280.122  Volume: 350
  Hydrophobic surface: 450.595  Hydrophilic surface: 171.851
 
 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.