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CHEMBRIDGE-ZINC00302296

 MMsINC code: MMs00604204
Type: Neutral
Formula: C15H20N2O2S
SMILES:   S=C(NC(=O)c1ccc(cc1)C)N1CC(OC(C1)C)C
InChI:   InChI=1/C15H20N2O2S/c1-10-4-6-13(7-5-10)14(18)16-15(20)17-8-11(2)19-12(3)9-17/h4-7,11-12H,8-9H2,1-3H3,(H,16,18,20)/t11-,12+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=101.256 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 292.403 g/mol  logS: -4.54527  SlogP: 2.11892  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.027286  Sterimol/B1: 2.82641  Sterimol/B2: 3.36044  Sterimol/B3: 4.05305
  Sterimol/B4: 6.34315  Sterimol/L: 16.4569 
 
 Surface and Volume Properties
  Accessible surface: 545.403  Positive charged surface: 336.297  Negative charged surface: 209.107  Volume: 285.125
  Hydrophobic surface: 405.643  Hydrophilic surface: 139.76
 
 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.