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ENAMINE-ZINC03255327

 MMsINC code: MMs01333176
Type: Neutral
Formula: C28H21ClN2O3S
SMILES:   Clc1ccc(cc1)-c1csc(\N=C\2/c3c(N(Cc4ccccc4)C/2=O)cccc3)c1C(OC
C)=O
InChI:   InChI=1/C28H21ClN2O3S/c1-2-34-28(33)24-22(19-12-14-20(29)15-13-19)17-35-26(24)30-25-21-10-6-7-11-23(21)31(27(25)32)16-18-8-4-3-5-9-18/h3-15,17H,2,16H2,1H3/b30-25+

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Potential Energy
Epot(MMFF94)=125.7 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 501.006 g/mol  logS: -9.45588  SlogP: 7.1792  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0977579  Sterimol/B1: 2.15664  Sterimol/B2: 3.5259  Sterimol/B3: 5.65653
  Sterimol/B4: 9.59516  Sterimol/L: 20.2229 
 
 Surface and Volume Properties
  Accessible surface: 758.816  Positive charged surface: 376.002  Negative charged surface: 382.815  Volume: 460
  Hydrophobic surface: 661.517  Hydrophilic surface: 97.299
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.