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OTAVA-ZINC00630623

 MMsINC code: MMs02555614
Type: Neutral
Formula: C22H18ClN3O3S2
SMILES:   Clc1cc(S(=O)(=O)NC(C(=O)Nc2ccc(cc2)-c2sc3c(n2)cccc3)C)ccc1
InChI:   InChI=1/C22H18ClN3O3S2/c1-14(26-31(28,29)18-6-4-5-16(23)13-18)21(27)24-17-11-9-15(10-12-17)22-25-19-7-2-3-8-20(19)30-22/h2-14,26H,1H3,(H,24,27)/t14-/m0/s1

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Potential Energy
Epot(MMFF94)=77.0696 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 471.989 g/mol  logS: -7.65156  SlogP: 4.9222  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0715538  Sterimol/B1: 2.19106  Sterimol/B2: 3.75492  Sterimol/B3: 5.2297
  Sterimol/B4: 8.7395  Sterimol/L: 19.8474 
 
 Surface and Volume Properties
  Accessible surface: 721.822  Positive charged surface: 327.925  Negative charged surface: 393.897  Volume: 405.75
  Hydrophobic surface: 571.196  Hydrophilic surface: 150.626
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.