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NIH-ZINC04102011

 MMsINC code: MMs02531578
Type: Ionized
Formula: C19H25N2O3S+
SMILES:   s1cccc1C([NH+]1CCOCC1)C(NC(=O)c1ccccc1OC)C
InChI:   InChI=1/C19H24N2O3S/c1-14(20-19(22)15-6-3-4-7-16(15)23-2)18(17-8-5-13-25-17)21-9-11-24-12-10-21/h3-8,13-14,18H,9-12H2,1-2H3,(H,20,22)/p+1/t14-,18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=93.4481 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 361.486 g/mol  logS: -3.64815  SlogP: 1.6269  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.155957  Sterimol/B1: 2.58296  Sterimol/B2: 2.70942  Sterimol/B3: 5.70591
  Sterimol/B4: 8.18469  Sterimol/L: 15.7893 
 
 Surface and Volume Properties
  Accessible surface: 599.065  Positive charged surface: 420.4  Negative charged surface: 178.664  Volume: 354.75
  Hydrophobic surface: 534.953  Hydrophilic surface: 64.112
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs02531577
NIH-ZINC04102011