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IFLAB-ZINC04139325

 MMsINC code: MMs02021595
Type: Neutral
Formula: C18H21ClN2O2S
SMILES:   Clc1cc(ccc1)C(=O)NC(C(N1CCOCC1)c1sccc1)C
InChI:   InChI=1/C18H21ClN2O2S/c1-13(20-18(22)14-4-2-5-15(19)12-14)17(16-6-3-11-24-16)21-7-9-23-10-8-21/h2-6,11-13,17H,7-10H2,1H3,(H,20,22)/t13-,17+/m0/s1

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Potential Energy
Epot(MMFF94)=98.6522 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 364.897 g/mol  logS: -4.35645  SlogP: 3.6888  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0759405  Sterimol/B1: 1.98723  Sterimol/B2: 3.62975  Sterimol/B3: 5.13556
  Sterimol/B4: 6.96596  Sterimol/L: 15.8109 
 
 Surface and Volume Properties
  Accessible surface: 589.421  Positive charged surface: 333.962  Negative charged surface: 255.46  Volume: 334.25
  Hydrophobic surface: 526.391  Hydrophilic surface: 63.03
 
 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


MMs02021596
IFLAB-ZINC04139325