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CHEMDIV-ZINC04672005

 MMsINC code: MMs00941120
Type: Neutral
Formula: C23H23ClN2OS
SMILES:   Clc1ccccc1Sc1nc2c(cccc2)c(c1)C(=O)NC1CCC(CC1)C
InChI:   InChI=1/C23H23ClN2OS/c1-15-10-12-16(13-11-15)25-23(27)18-14-22(26-20-8-4-2-6-17(18)20)28-21-9-5-3-7-19(21)24/h2-9,14-16H,10-13H2,1H3,(H,25,27)/t15-,16+

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Potential Energy
Epot(MMFF94)=78.9112 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.969 g/mol  logS: -7.99672  SlogP: 6.3479  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0779009  Sterimol/B1: 2.2876  Sterimol/B2: 3.16906  Sterimol/B3: 5.4802
  Sterimol/B4: 9.43804  Sterimol/L: 16.9319 
 
 Surface and Volume Properties
  Accessible surface: 663.38  Positive charged surface: 373.821  Negative charged surface: 284.438  Volume: 387.75
  Hydrophobic surface: 581.142  Hydrophilic surface: 82.238
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.