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CHEMBRIDGE-ZINC04870061

 MMsINC code: MMs00807440
Type: Neutral
Formula: C20H20N4O2S
SMILES:   S(CC(=O)c1ccccc1)c1nnc(n1C)C(NC(=O)c1ccccc1)C
InChI:   InChI=1/C20H20N4O2S/c1-14(21-19(26)16-11-7-4-8-12-16)18-22-23-20(24(18)2)27-13-17(25)15-9-5-3-6-10-15/h3-12,14H,13H2,1-2H3,(H,21,26)/t14-/m1/s1

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Potential Energy
Epot(MMFF94)=66.2227 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 380.472 g/mol  logS: -5.67284  SlogP: 3.7358  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0358422  Sterimol/B1: 2.21785  Sterimol/B2: 3.21989  Sterimol/B3: 5.51194
  Sterimol/B4: 7.73783  Sterimol/L: 20.8536 
 
 Surface and Volume Properties
  Accessible surface: 681.117  Positive charged surface: 378.586  Negative charged surface: 302.531  Volume: 363.875
  Hydrophobic surface: 521.492  Hydrophilic surface: 159.625
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.