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COMGENEX-ZINC04873551

 MMsINC code: MMs01164394
Type: Neutral
Formula: C20H23ClN2O3S
SMILES:   ClCC(=O)N(CC(=O)N1CCc2sccc2C1c1ccccc1)CCOC
InChI:   InChI=1/C20H23ClN2O3S/c1-26-11-10-22(18(24)13-21)14-19(25)23-9-7-17-16(8-12-27-17)20(23)15-5-3-2-4-6-15/h2-6,8,12,20H,7,9-11,13-14H2,1H3/t20-/m1/s1

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Potential Energy
Epot(MMFF94)=129.454 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 406.934 g/mol  logS: -4.15796  SlogP: 3.03147  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.142736  Sterimol/B1: 3.31221  Sterimol/B2: 4.4215  Sterimol/B3: 5.7875
  Sterimol/B4: 7.17763  Sterimol/L: 16.2769 
 
 Surface and Volume Properties
  Accessible surface: 641.016  Positive charged surface: 401.554  Negative charged surface: 239.462  Volume: 372.5
  Hydrophobic surface: 534.332  Hydrophilic surface: 106.684
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.