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CHEMDIV-ZINC05108615

 MMsINC code: MMs00989747
Type: Neutral
Formula: C20H20N4O2S
SMILES:   s1c2c(n3c(c2)C(=O)N(N=C3C)C(C(=O)NC(C)c2ccccc2)C)cc1
InChI:   InChI=1/C20H20N4O2S/c1-12(15-7-5-4-6-8-15)21-19(25)13(2)24-20(26)17-11-18-16(9-10-27-18)23(17)14(3)22-24/h4-13H,1-3H3,(H,21,25)/t12-,13+/m1/s1

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Potential Energy
Epot(MMFF94)=97.079 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 380.472 g/mol  logS: -4.72949  SlogP: 3.7015  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0800315  Sterimol/B1: 2.1504  Sterimol/B2: 4.06902  Sterimol/B3: 4.73519
  Sterimol/B4: 7.04326  Sterimol/L: 19.4171 
 
 Surface and Volume Properties
  Accessible surface: 635.244  Positive charged surface: 331.947  Negative charged surface: 303.298  Volume: 355.125
  Hydrophobic surface: 520.249  Hydrophilic surface: 114.995
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.