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ENAMINE-ZINC02623051

 MMsINC code: MMs01256698
Type: Neutral
Formula: C16H19N3O4S
SMILES:   s1c2c(nc1CCCC(OCC(=O)NC(=O)NCC)=O)cccc2
InChI:   InChI=1/C16H19N3O4S/c1-2-17-16(22)19-13(20)10-23-15(21)9-5-8-14-18-11-6-3-4-7-12(11)24-14/h3-4,6-7H,2,5,8-10H2,1H3,(H2,17,19,20,22)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=26.6702 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 349.411 g/mol  logS: -3.15701  SlogP: 2.00787  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0198924  Sterimol/B1: 2.48681  Sterimol/B2: 3.80225  Sterimol/B3: 3.98403
  Sterimol/B4: 4.95707  Sterimol/L: 23.458 
 
 Surface and Volume Properties
  Accessible surface: 646.32  Positive charged surface: 416.602  Negative charged surface: 229.718  Volume: 319.625
  Hydrophobic surface: 454.776  Hydrophilic surface: 191.544
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.