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COMGENEX-ZINC04879458

 MMsINC code: MMs01165705
Type: Neutral
Formula: C18H19ClN2O3S2
SMILES:   Clc1ccc(cc1)C(=O)N1C(SCC1C(=O)NCCOC)c1sccc1
InChI:   InChI=1/C18H19ClN2O3S2/c1-24-9-8-20-16(22)14-11-26-18(15-3-2-10-25-15)21(14)17(23)12-4-6-13(19)7-5-12/h2-7,10,14,18H,8-9,11H2,1H3,(H,20,22)/t14-,18-/m0/s1

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Potential Energy
Epot(MMFF94)=215.564 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.946 g/mol  logS: -5.07054  SlogP: 3.516  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0782254  Sterimol/B1: 4.06508  Sterimol/B2: 4.61794  Sterimol/B3: 4.71531
  Sterimol/B4: 6.00344  Sterimol/L: 17.8276 
 
 Surface and Volume Properties
  Accessible surface: 619.487  Positive charged surface: 363.07  Negative charged surface: 256.417  Volume: 353.625
  Hydrophobic surface: 526.841  Hydrophilic surface: 92.646
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.