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ENAMINE-ZINC02592776

 MMsINC code: MMs01252196
Type: Tautomer
Formula: C17H19N3O3S
SMILES:   S(C(C(O)=O)c1ccccc1)c1nc(cc(n1)N1CCOCC1)C
InChI:   InChI=1/C17H19N3O3S/c1-12-11-14(20-7-9-23-10-8-20)19-17(18-12)24-15(16(21)22)13-5-3-2-4-6-13/h2-6,11,15H,7-10H2,1H3,(H,21,22)/t15-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=101.633 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 345.423 g/mol  logS: -4.51816  SlogP: 2.63512  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0680854  Sterimol/B1: 1.969  Sterimol/B2: 3.16907  Sterimol/B3: 4.77806
  Sterimol/B4: 8.72533  Sterimol/L: 16.9406 
 
 Surface and Volume Properties
  Accessible surface: 587.77  Positive charged surface: 398.251  Negative charged surface: 189.518  Volume: 317
  Hydrophobic surface: 448.091  Hydrophilic surface: 139.679
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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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Parent related molecule:


MMs01252195
ENAMINE-ZINC02592776