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NIH-ZINC00441750

 MMsINC code: MMs02521581
Type: Neutral
Formula: C15H19N3O3S
SMILES:   s1cc(cc1C1NC(=O)NC(C)=C1C(=O)N1CCOCC1)C
InChI:   InChI=1/C15H19N3O3S/c1-9-7-11(22-8-9)13-12(10(2)16-15(20)17-13)14(19)18-3-5-21-6-4-18/h7-8,13H,3-6H2,1-2H3,(H2,16,17,20)/t13-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=35.4329 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 321.401 g/mol  logS: -2.43459  SlogP: 1.63872  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.209897  Sterimol/B1: 3.71906  Sterimol/B2: 3.77108  Sterimol/B3: 3.87888
  Sterimol/B4: 8.37123  Sterimol/L: 12.1989 
 
 Surface and Volume Properties
  Accessible surface: 525.45  Positive charged surface: 340.813  Negative charged surface: 184.638  Volume: 289.75
  Hydrophobic surface: 401.375  Hydrophilic surface: 124.075
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.