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ENAMINE-ZINC03215695

 MMsINC code: MMs01309791
Type: Neutral
Formula: C18H21ClN2OS
SMILES:   Clc1ccc(cc1)C(=O)NC(C(N1CCCC1)c1sccc1)C
InChI:   InChI=1/C18H21ClN2OS/c1-13(20-18(22)14-6-8-15(19)9-7-14)17(16-5-4-12-23-16)21-10-2-3-11-21/h4-9,12-13,17H,2-3,10-11H2,1H3,(H,20,22)/t13-,17+/m0/s1

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Potential Energy
Epot(MMFF94)=74.8735 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 348.898 g/mol  logS: -4.61735  SlogP: 4.4524  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0825597  Sterimol/B1: 1.99928  Sterimol/B2: 3.46487  Sterimol/B3: 5.06092
  Sterimol/B4: 6.96144  Sterimol/L: 16.7863 
 
 Surface and Volume Properties
  Accessible surface: 586.748  Positive charged surface: 318.654  Negative charged surface: 268.095  Volume: 329.25
  Hydrophobic surface: 536.525  Hydrophilic surface: 50.223
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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


MMs01309792
ENAMINE-ZINC03215695