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PUBCHEM-ZINC02946452

 MMsINC code: MMs02964495
Type: Neutral
Formula: C24H19Cl2N3O2S
SMILES:   Clc1cc(Cl)ccc1C(=O)NC(=S)Nc1ccc(cc1)-c1oc2c(n1)cc(cc2)C(C)C
InChI:   InChI=1/C24H19Cl2N3O2S/c1-13(2)15-5-10-21-20(11-15)28-23(31-21)14-3-7-17(8-4-14)27-24(32)29-22(30)18-9-6-16(25)12-19(18)26/h3-13H,1-2H3,(H2,27,29,30,32)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=157.568 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 484.407 g/mol  logS: -11.107  SlogP: 7.0518  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0136204  Sterimol/B1: 2.40114  Sterimol/B2: 4.43649  Sterimol/B3: 4.48066
  Sterimol/B4: 4.78873  Sterimol/L: 25.7695 
 
 Surface and Volume Properties
  Accessible surface: 762.961  Positive charged surface: 375.566  Negative charged surface: 387.396  Volume: 423.125
  Hydrophobic surface: 583.268  Hydrophilic surface: 179.693
 
 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.