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ENAMINE-ZINC03338212

 MMsINC code: MMs01381273
Type: Neutral
Formula: C19H18ClN5O2S3
SMILES:   Clc1ccc(S(=O)(=O)N2CCN(CC2)CN2N=C3Sc4c(N3C2=S)cccc4)cc1
InChI:   InChI=1/C19H18ClN5O2S3/c20-14-5-7-15(8-6-14)30(26,27)23-11-9-22(10-12-23)13-24-19(28)25-16-3-1-2-4-17(16)29-18(25)21-24/h1-8H,9-13H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=106.437 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 480.037 g/mol  logS: -6.01892  SlogP: 3.0876  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0692081  Sterimol/B1: 3.75526  Sterimol/B2: 4.80049  Sterimol/B3: 5.03022
  Sterimol/B4: 5.68028  Sterimol/L: 20.0351 
 
 Surface and Volume Properties
  Accessible surface: 683.026  Positive charged surface: 324.23  Negative charged surface: 358.796  Volume: 397.375
  Hydrophobic surface: 484.379  Hydrophilic surface: 198.647
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  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: 0
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Ions/Tautomers related molecules: no related molecules available.