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CHEMDIV-ZINC04057387

 MMsINC code: MMs00924464
Type: Neutral
Formula: C18H19N3O3S
SMILES:   s1c2n(CC(=O)Nc3ccc(N(C)C)cc3)c(cc2cc1)C(OC)=O
InChI:   InChI=1/C18H19N3O3S/c1-20(2)14-6-4-13(5-7-14)19-16(22)11-21-15(18(23)24-3)10-12-8-9-25-17(12)21/h4-10H,11H2,1-3H3,(H,19,22)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=103.524 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 357.434 g/mol  logS: -4.44553  SlogP: 3.4605  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0713057  Sterimol/B1: 2.52337  Sterimol/B2: 4.39159  Sterimol/B3: 4.96068
  Sterimol/B4: 7.86708  Sterimol/L: 16.0635 
 
 Surface and Volume Properties
  Accessible surface: 613.451  Positive charged surface: 406.634  Negative charged surface: 201.962  Volume: 336
  Hydrophobic surface: 543.256  Hydrophilic surface: 70.195
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.