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CHEMDIV-ZINC05036341

 MMsINC code: MMs00982137
Type: Neutral
Formula: C21H23ClN2OS
SMILES:   Clc1ccc(cc1)Cn1c2c(scc2)cc1C(=O)NC1CCC(CC1)C
InChI:   InChI=1/C21H23ClN2OS/c1-14-2-8-17(9-3-14)23-21(25)19-12-20-18(10-11-26-20)24(19)13-15-4-6-16(22)7-5-15/h4-7,10-12,14,17H,2-3,8-9,13H2,1H3,(H,23,25)/t14-,17+

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Potential Energy
Epot(MMFF94)=46.808 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 386.947 g/mol  logS: -5.97894  SlogP: 5.9794  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0806527  Sterimol/B1: 3.63258  Sterimol/B2: 3.85363  Sterimol/B3: 5.17072
  Sterimol/B4: 6.93301  Sterimol/L: 16.0615 
 
 Surface and Volume Properties
  Accessible surface: 627.58  Positive charged surface: 334.077  Negative charged surface: 293.503  Volume: 368.875
  Hydrophobic surface: 578.604  Hydrophilic surface: 48.976
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.