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CHEMDIV-ZINC05108812

 MMsINC code: MMs00989826
Type: Neutral
Formula: C19H18N4O2S
SMILES:   s1c2c(n3c(c2)C(=O)N(N=C3CC)CC(=O)NCc2ccccc2)cc1
InChI:   InChI=1/C19H18N4O2S/c1-2-17-21-22(12-18(24)20-11-13-6-4-3-5-7-13)19(25)15-10-16-14(23(15)17)8-9-26-16/h3-10H,2,11-12H2,1H3,(H,20,24)

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Potential Energy
Epot(MMFF94)=82.4292 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 366.445 g/mol  logS: -4.27684  SlogP: 3.313  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0296069  Sterimol/B1: 2.42129  Sterimol/B2: 3.1349  Sterimol/B3: 3.41842
  Sterimol/B4: 8.42852  Sterimol/L: 19.7415 
 
 Surface and Volume Properties
  Accessible surface: 632.979  Positive charged surface: 349.823  Negative charged surface: 283.155  Volume: 338.5
  Hydrophobic surface: 505.151  Hydrophilic surface: 127.828
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.