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CHEMDIV-ZINC06798820

 MMsINC code: MMs01027185
Type: Neutral
Formula: C21H23ClN2OS
SMILES:   Clc1ccc(Sc2c3c([nH]c2C(=O)NCCC(C)C)cc(cc3)C)cc1
InChI:   InChI=1/C21H23ClN2OS/c1-13(2)10-11-23-21(25)19-20(26-16-7-5-15(22)6-8-16)17-9-4-14(3)12-18(17)24-19/h4-9,12-13,24H,10-11H2,1-3H3,(H,23,25)

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Potential Energy
Epot(MMFF94)=54.9954 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 386.947 g/mol  logS: -7.58672  SlogP: 6.05682  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0782867  Sterimol/B1: 2.25385  Sterimol/B2: 4.23689  Sterimol/B3: 4.7663
  Sterimol/B4: 11.6259  Sterimol/L: 16.7604 
 
 Surface and Volume Properties
  Accessible surface: 679.74  Positive charged surface: 372.181  Negative charged surface: 305.056  Volume: 372.75
  Hydrophobic surface: 586.122  Hydrophilic surface: 93.618
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 1  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.