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ENAMINE-ZINC05175114

 MMsINC code: MMs01595150
Type: Neutral
Formula: C19H25N3OS
SMILES:   S(C(C(=O)NC1CCCCC1)C)c1ncc(n1C)-c1ccccc1
InChI:   InChI=1/C19H25N3OS/c1-14(18(23)21-16-11-7-4-8-12-16)24-19-20-13-17(22(19)2)15-9-5-3-6-10-15/h3,5-6,9-10,13-14,16H,4,7-8,11-12H2,1-2H3,(H,21,23)/t14-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=58.7169 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 343.495 g/mol  logS: -5.87235  SlogP: 4.3758  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0342132  Sterimol/B1: 2.46725  Sterimol/B2: 2.59393  Sterimol/B3: 5.13541
  Sterimol/B4: 5.43994  Sterimol/L: 20.7928 
 
 Surface and Volume Properties
  Accessible surface: 623.947  Positive charged surface: 433.719  Negative charged surface: 190.228  Volume: 344.5
  Hydrophobic surface: 527.021  Hydrophilic surface: 96.926
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.