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OTAVA-ZINC00630620

 MMsINC code: MMs02555613
Type: Neutral
Formula: C22H18ClN3O3S2
SMILES:   Clc1cc(S(=O)(=O)NC(C(=O)Nc2cc(ccc2)-c2sc3c(n2)cccc3)C)ccc1
InChI:   InChI=1/C22H18ClN3O3S2/c1-14(26-31(28,29)18-9-5-7-16(23)13-18)21(27)24-17-8-4-6-15(12-17)22-25-19-10-2-3-11-20(19)30-22/h2-14,26H,1H3,(H,24,27)/t14-/m1/s1

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Potential Energy
Epot(MMFF94)=78.0035 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: 0.0251095  Sterimol/B1: 2.66682  Sterimol/B2: 5.11139  Sterimol/B3: 5.12891
  Sterimol/B4: 6.4212  Sterimol/L: 21.2109 
 
 Surface and Volume Properties
  Accessible surface: 719.026  Positive charged surface: 325.189  Negative charged surface: 393.837  Volume: 402.25
  Hydrophobic surface: 567.67  Hydrophilic surface: 151.356
 
 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.