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ASINEX-ZINC00781934

 MMsINC code: MMs00161612
Type: Neutral
Formula: C19H22N2O3S2
SMILES:   s1c2c(CCCC2)c(C(OCC)=O)c1NC(=O)CSc1ccccc1N
InChI:   InChI=1/C19H22N2O3S2/c1-2-24-19(23)17-12-7-3-5-9-14(12)26-18(17)21-16(22)11-25-15-10-6-4-8-13(15)20/h4,6,8,10H,2-3,5,7,9,11,20H2,1H3,(H,21,22)

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Potential Energy
Epot(MMFF94)=97.7376 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 390.528 g/mol  logS: -5.88635  SlogP: 4.11654  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0234379  Sterimol/B1: 2.09721  Sterimol/B2: 2.52858  Sterimol/B3: 4.71139
  Sterimol/B4: 10.2267  Sterimol/L: 18.5747 
 
 Surface and Volume Properties
  Accessible surface: 670.348  Positive charged surface: 430.68  Negative charged surface: 239.668  Volume: 358.875
  Hydrophobic surface: 500.198  Hydrophilic surface: 170.15
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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.