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CHEMDIV-ZINC02614673

 MMsINC code: MMs00883658
Type: Neutral
Formula: C18H19N3O2S
SMILES:   s1cc(c2c1N=CN(CC(=O)NCCCC)C2=O)-c1ccccc1
InChI:   InChI=1/C18H19N3O2S/c1-2-3-9-19-15(22)10-21-12-20-17-16(18(21)23)14(11-24-17)13-7-5-4-6-8-13/h4-8,11-12H,2-3,9-10H2,1H3,(H,19,22)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=45.258 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 341.435 g/mol  logS: -5.5899  SlogP: 3.447  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0636707  Sterimol/B1: 3.38669  Sterimol/B2: 4.1064  Sterimol/B3: 4.46669
  Sterimol/B4: 6.94398  Sterimol/L: 16.9098 
 
 Surface and Volume Properties
  Accessible surface: 605.957  Positive charged surface: 376.209  Negative charged surface: 229.748  Volume: 322.75
  Hydrophobic surface: 483.631  Hydrophilic surface: 122.326
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.