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ENAMINE-ZINC05014636

 MMsINC code: MMs01574424
Type: Neutral
Formula: C15H21N3O4S2
SMILES:   s1cc(nc1SCC(=O)NC(=O)NC1CCCC1)CC(OCC)=O
InChI:   InChI=1/C15H21N3O4S2/c1-2-22-13(20)7-11-8-23-15(17-11)24-9-12(19)18-14(21)16-10-5-3-4-6-10/h8,10H,2-7,9H2,1H3,(H2,16,18,19,21)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=34.9649 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 371.482 g/mol  logS: -4.158  SlogP: 2.10917  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0188047  Sterimol/B1: 2.42256  Sterimol/B2: 3.28847  Sterimol/B3: 3.50992
  Sterimol/B4: 6.46683  Sterimol/L: 22.7694 
 
 Surface and Volume Properties
  Accessible surface: 666.489  Positive charged surface: 436.475  Negative charged surface: 230.014  Volume: 331.75
  Hydrophobic surface: 453.371  Hydrophilic surface: 213.118
 
 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.