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ENAMINE-ZINC05786963

 MMsINC code: MMs01638558
Type: Neutral
Formula: C15H19N3O2S2
SMILES:   s1ccc(C)c1C1NC(=S)NC(C)=C1C(=O)N1CCOCC1
InChI:   InChI=1/C15H19N3O2S2/c1-9-3-8-22-13(9)12-11(10(2)16-15(21)17-12)14(19)18-4-6-20-7-5-18/h3,8,12H,4-7H2,1-2H3,(H2,16,17,21)/t12-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=46.5761 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 337.468 g/mol  logS: -3.65123  SlogP: 1.80362  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.222416  Sterimol/B1: 2.26451  Sterimol/B2: 2.31354  Sterimol/B3: 5.23245
  Sterimol/B4: 9.07192  Sterimol/L: 12.4526 
 
 Surface and Volume Properties
  Accessible surface: 529.534  Positive charged surface: 310.512  Negative charged surface: 219.022  Volume: 306.5
  Hydrophobic surface: 383.275  Hydrophilic surface: 146.259
 
 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.