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PUBCHEM-ZINC02722524

 MMsINC code: MMs02912238
Type: Neutral
Formula: C25H25ClN4S
SMILES:   Clc1cc2c([nH]c(C)c2CCN(Cc2ccncc2)C(=S)NCc2ccccc2)cc1
InChI:   InChI=1/C25H25ClN4S/c1-18-22(23-15-21(26)7-8-24(23)29-18)11-14-30(17-20-9-12-27-13-10-20)25(31)28-16-19-5-3-2-4-6-19/h2-10,12-13,15,29H,11,14,16-17H2,1H3,(H,28,31)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=77.7293 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 449.022 g/mol  logS: -6.39653  SlogP: 6.17689  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0834112  Sterimol/B1: 2.5558  Sterimol/B2: 4.64095  Sterimol/B3: 5.77127
  Sterimol/B4: 8.76027  Sterimol/L: 18.7081 
 
 Surface and Volume Properties
  Accessible surface: 719.818  Positive charged surface: 407.849  Negative charged surface: 306.974  Volume: 434.875
  Hydrophobic surface: 622.163  Hydrophilic surface: 97.655
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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: 1
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Ions/Tautomers related molecules: no related molecules available.