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PUBCHEM-ZINC02867532

 MMsINC code: MMs02947088
Type: Neutral
Formula: C25H21ClN4O4S
SMILES:   Clc1c2nc(cc(c2ccc1)C(=O)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1)-c1ccnc
c1
InChI:   InChI=1/C25H21ClN4O4S/c26-22-3-1-2-20-21(16-23(29-24(20)22)17-8-10-27-11-9-17)25(31)28-18-4-6-19(7-5-18)35(32,33)30-12-14-34-15-13-30/h1-11,16H,12-15H2,(H,28,31)

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Potential Energy
Epot(MMFF94)=139.224 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 508.986 g/mol  logS: -6.01978  SlogP: 4.2234  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.032535  Sterimol/B1: 2.50132  Sterimol/B2: 4.17028  Sterimol/B3: 4.18713
  Sterimol/B4: 11.0062  Sterimol/L: 19.7245 
 
 Surface and Volume Properties
  Accessible surface: 756.083  Positive charged surface: 443.33  Negative charged surface: 301.681  Volume: 439.25
  Hydrophobic surface: 624.176  Hydrophilic surface: 131.907
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.