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ASINEX-ZINC00624262

 MMsINC code: MMs00142140
Type: Neutral
Formula: C20H20ClN3O3S2
SMILES:   Clc1c2c(sc1C(=O)Nc1ccccc1N1CCN(S(=O)(=O)C)CC1)cccc2
InChI:   InChI=1/C20H20ClN3O3S2/c1-29(26,27)24-12-10-23(11-13-24)16-8-4-3-7-15(16)22-20(25)19-18(21)14-6-2-5-9-17(14)28-19/h2-9H,10-13H2,1H3,(H,22,25)

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Potential Energy
Epot(MMFF94)=146.556 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 449.983 g/mol  logS: -5.7028  SlogP: 3.8886  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.053326  Sterimol/B1: 3.10328  Sterimol/B2: 3.5894  Sterimol/B3: 4.15994
  Sterimol/B4: 9.07297  Sterimol/L: 18.0831 
 
 Surface and Volume Properties
  Accessible surface: 664.495  Positive charged surface: 343.087  Negative charged surface: 316.02  Volume: 385.25
  Hydrophobic surface: 563.102  Hydrophilic surface: 101.393
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: 1
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Ions/Tautomers related molecules: no related molecules available.