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ENAMINE-ZINC03345668

 MMsINC code: MMs01386147
Type: Neutral
Formula: C19H18ClN3O3S2
SMILES:   Clc1ccc(cc1S(=O)(=O)N1CCCC1)C(=O)Nc1sc2c(CCC2)c1C#N
InChI:   InChI=1/C19H18ClN3O3S2/c20-15-7-6-12(10-17(15)28(25,26)23-8-1-2-9-23)18(24)22-19-14(11-21)13-4-3-5-16(13)27-19/h6-7,10H,1-5,8-9H2,(H,22,24)

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Potential Energy
Epot(MMFF94)=94.3954 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 435.956 g/mol  logS: -5.44463  SlogP: 3.79862  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0453594  Sterimol/B1: 3.18587  Sterimol/B2: 3.91691  Sterimol/B3: 4.2981
  Sterimol/B4: 6.43446  Sterimol/L: 19.28 
 
 Surface and Volume Properties
  Accessible surface: 653.041  Positive charged surface: 375.421  Negative charged surface: 277.619  Volume: 369.5
  Hydrophobic surface: 498.249  Hydrophilic surface: 154.792
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.