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ENAMINE-ZINC03222633

 MMsINC code: MMs01314326
Type: Neutral
Formula: C20H21N3O2S
SMILES:   s1c2cc(ccc2nc1NC(=O)C(NC(=O)c1ccccc1)C(C)C)C
InChI:   InChI=1/C20H21N3O2S/c1-12(2)17(22-18(24)14-7-5-4-6-8-14)19(25)23-20-21-15-10-9-13(3)11-16(15)26-20/h4-12,17H,1-3H3,(H,22,24)(H,21,23,25)/t17-/m1/s1

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Potential Energy
Epot(MMFF94)=82.2138 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 367.473 g/mol  logS: -6.01896  SlogP: 3.99782  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0372346  Sterimol/B1: 3.1595  Sterimol/B2: 4.12254  Sterimol/B3: 4.2841
  Sterimol/B4: 6.28811  Sterimol/L: 19.4311 
 
 Surface and Volume Properties
  Accessible surface: 635.713  Positive charged surface: 355.616  Negative charged surface: 280.098  Volume: 350.625
  Hydrophobic surface: 516.364  Hydrophilic surface: 119.349
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.