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ENAMINE-ZINC02622328

 MMsINC code: MMs01256214
Type: Neutral
Formula: C15H15Cl2N3O2S2
SMILES:   Clc1cc(Cl)ccc1C(=O)NC(CCSC)C(=O)Nc1sccn1
InChI:   InChI=1/C15H15Cl2N3O2S2/c1-23-6-4-12(14(22)20-15-18-5-7-24-15)19-13(21)10-3-2-9(16)8-11(10)17/h2-3,5,7-8,12H,4,6H2,1H3,(H,19,21)(H,18,20,22)/t12-/m1/s1

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Potential Energy
Epot(MMFF94)=75.2727 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 404.342 g/mol  logS: -5.66104  SlogP: 3.9401  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0505987  Sterimol/B1: 2.39912  Sterimol/B2: 2.70905  Sterimol/B3: 4.78875
  Sterimol/B4: 10.642  Sterimol/L: 17.3648 
 
 Surface and Volume Properties
  Accessible surface: 628.742  Positive charged surface: 288.414  Negative charged surface: 340.327  Volume: 333.875
  Hydrophobic surface: 505.661  Hydrophilic surface: 123.081
 
 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.