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ENAMINE-ZINC03356117

 MMsINC code: MMs01392765
Type: Neutral
Formula: C18H19ClN6O3S3
SMILES:   Clc1ccc(S(=O)(=O)N2CCN(CC2)C(=O)CSc2nnc(n2N)-c2sccc2)cc1
InChI:   InChI=1/C18H19ClN6O3S3/c19-13-3-5-14(6-4-13)31(27,28)24-9-7-23(8-10-24)16(26)12-30-18-22-21-17(25(18)20)15-2-1-11-29-15/h1-6,11H,7-10,12,20H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=89.7117 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 499.04 g/mol  logS: -6.55227  SlogP: 1.999  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0413274  Sterimol/B1: 3.41092  Sterimol/B2: 4.11192  Sterimol/B3: 4.67891
  Sterimol/B4: 7.15782  Sterimol/L: 22.332 
 
 Surface and Volume Properties
  Accessible surface: 728.48  Positive charged surface: 358.487  Negative charged surface: 369.993  Volume: 408.875
  Hydrophobic surface: 521.316  Hydrophilic surface: 207.164
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.