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IFLAB-ZINC04173500

 MMsINC code: MMs02025157
Type: Neutral
Formula: C15H12Cl2N2OS2
SMILES:   Clc1sc(Cl)cc1C(=O)Nc1sc2CC(CCc2c1C#N)C
InChI:   InChI=1/C15H12Cl2N2OS2/c1-7-2-3-8-10(6-18)15(21-11(8)4-7)19-14(20)9-5-12(16)22-13(9)17/h5,7H,2-4H2,1H3,(H,19,20)/t7-/m0/s1

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Potential Energy
Epot(MMFF94)=52.9853 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 371.312 g/mol  logS: -7.01969  SlogP: 5.36512  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0168272  Sterimol/B1: 2.80554  Sterimol/B2: 3.09181  Sterimol/B3: 4.47955
  Sterimol/B4: 6.55316  Sterimol/L: 17.2443 
 
 Surface and Volume Properties
  Accessible surface: 564.284  Positive charged surface: 241.566  Negative charged surface: 322.718  Volume: 305.125
  Hydrophobic surface: 452.366  Hydrophilic surface: 111.918
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.