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CHEMBRIDGE-ZINC00958069

 MMsINC code: MMs00648821
Type: Neutral
Formula: C24H19ClN2O5S
SMILES:   Clc1ccc(cc1)-c1csc(NC(=O)C(N2C(=O)c3c(cccc3)C2=O)C)c1C(OCC)=
O
InChI:   InChI=1/C24H19ClN2O5S/c1-3-32-24(31)19-18(14-8-10-15(25)11-9-14)12-33-21(19)26-20(28)13(2)27-22(29)16-6-4-5-7-17(16)23(27)30/h4-13H,3H2,1-2H3,(H,26,28)/t13-/m0/s1

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Potential Energy
Epot(MMFF94)=101.037 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 482.944 g/mol  logS: -8.09299  SlogP: 4.8684  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0551002  Sterimol/B1: 2.4345  Sterimol/B2: 2.65808  Sterimol/B3: 5.3601
  Sterimol/B4: 8.97794  Sterimol/L: 21.5883 
 
 Surface and Volume Properties
  Accessible surface: 738.87  Positive charged surface: 359.934  Negative charged surface: 378.936  Volume: 418.5
  Hydrophobic surface: 586.553  Hydrophilic surface: 152.317
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.