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CHEMSTAR-ZINC02145027

 MMsINC code: MMs01080380
Type: Neutral
Formula: C24H23ClN2O3S
SMILES:   Clc1ccc(Oc2ccc(NC(=S)NC(=O)c3cc(OCCCC)ccc3)cc2)cc1
InChI:   InChI=1/C24H23ClN2O3S/c1-2-3-15-29-22-6-4-5-17(16-22)23(28)27-24(31)26-19-9-13-21(14-10-19)30-20-11-7-18(25)8-12-20/h4-14,16H,2-3,15H2,1H3,(H2,26,27,28,31)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=160.164 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 454.978 g/mol  logS: -8.42994  SlogP: 6.438  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.016783  Sterimol/B1: 3.7261  Sterimol/B2: 3.78394  Sterimol/B3: 4.31188
  Sterimol/B4: 7.04906  Sterimol/L: 25.1516 
 
 Surface and Volume Properties
  Accessible surface: 778.234  Positive charged surface: 429.341  Negative charged surface: 348.893  Volume: 423
  Hydrophobic surface: 642.961  Hydrophilic surface: 135.273
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.