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PUBCHEM-ZINC06015711

 MMsINC code: MMs03491536
Type: Neutral
Formula: C21H20ClN3O3S
SMILES:   Clc1cc(ccc1OC)-c1nn(cc1\C=N\C1CCS(=O)(=O)C1)-c1ccccc1
InChI:   InChI=1/C21H20ClN3O3S/c1-28-20-8-7-15(11-19(20)22)21-16(12-23-17-9-10-29(26,27)14-17)13-25(24-21)18-5-3-2-4-6-18/h2-8,11-13,17H,9-10,14H2,1H3/b23-12+/t17-/m0/s1

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Potential Energy
Epot(MMFF94)=103.547 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 429.928 g/mol  logS: -5.2813  SlogP: 3.8073  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0514463  Sterimol/B1: 2.81734  Sterimol/B2: 3.13722  Sterimol/B3: 4.79384
  Sterimol/B4: 9.46375  Sterimol/L: 17.6135 
 
 Surface and Volume Properties
  Accessible surface: 669.831  Positive charged surface: 349.194  Negative charged surface: 320.637  Volume: 383.75
  Hydrophobic surface: 548.433  Hydrophilic surface: 121.398
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  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: 1
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Ions/Tautomers related molecules: no related molecules available.