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CHEMDIV-ZINC04564339

 MMsINC code: MMs00937766
Type: Neutral
Formula: C24H25ClN2OS
SMILES:   Clc1ccc(Sc2nc3c(cccc3)c(c2)C(=O)NC2CCCC(C)C2C)cc1
InChI:   InChI=1/C24H25ClN2OS/c1-15-6-5-9-21(16(15)2)27-24(28)20-14-23(26-22-8-4-3-7-19(20)22)29-18-12-10-17(25)11-13-18/h3-4,7-8,10-16,21H,5-6,9H2,1-2H3,(H,27,28)/t15-,16-,21+/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=90.1589 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 424.996 g/mol  logS: -8.19849  SlogP: 6.5939  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0473778  Sterimol/B1: 2.44167  Sterimol/B2: 2.59892  Sterimol/B3: 4.88384
  Sterimol/B4: 8.64297  Sterimol/L: 20.016 
 
 Surface and Volume Properties
  Accessible surface: 700.266  Positive charged surface: 381.382  Negative charged surface: 313.314  Volume: 405
  Hydrophobic surface: 588.87  Hydrophilic surface: 111.396
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.