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CHEMDIV-ZINC02689047

 MMsINC code: MMs00884211
Type: Neutral
Formula: C21H22ClN5O3S2
SMILES:   Clc1ccc(cc1NC=1SC2C(N=1)CS(=O)(=O)C2)C(=O)N1CCN(CC1)c1ncccc1
InChI:   InChI=1/C21H22ClN5O3S2/c22-15-5-4-14(11-16(15)24-21-25-17-12-32(29,30)13-18(17)31-21)20(28)27-9-7-26(8-10-27)19-3-1-2-6-23-19/h1-6,11,17-18H,7-10,12-13H2,(H,24,25)/t17-,18+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=164.375 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 492.024 g/mol  logS: -4.83657  SlogP: 2.3777  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.102243  Sterimol/B1: 3.32754  Sterimol/B2: 4.39516  Sterimol/B3: 4.68259
  Sterimol/B4: 8.6109  Sterimol/L: 17.4628 
 
 Surface and Volume Properties
  Accessible surface: 719.26  Positive charged surface: 423.68  Negative charged surface: 295.579  Volume: 413
  Hydrophobic surface: 532.174  Hydrophilic surface: 187.086
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.