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ENAMINE-ZINC02647920

MMsINC code: MMs01273452

Type: Neutral
Formula: C15H17N3O2S
SMILES:   s1c2c(nc1CN1C(=O)C(NC1=O)(CC)CC)cccc2
InChI:   InChI=1/C15H17N3O2S/c1-3-15(4-2)13(19)18(14(20)17-15)9-12-16-10-7-5-6-8-11(10)21-12/h5-8H,3-4,9H2,1-2H3,(H,17,20)

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Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=23.296 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 303.386 g/mol  logS: -3.37728  SlogP: 3.1733  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.11183  Sterimol/B1: 2.55026  Sterimol/B2: 3.36505  Sterimol/B3: 4.52705
  Sterimol/B4: 6.64128  Sterimol/L: 14.9702 
 
 Surface and Volume Properties
  Accessible surface: 509.454  Positive charged surface: 298.059  Negative charged surface: 211.395  Volume: 280.125
  Hydrophobic surface: 377.94  Hydrophilic surface: 131.514
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.