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PUBCHEM-ZINC00321957

 MMsINC code: MMs02653607
Type: Neutral
Formula: C15H23N3O2S
SMILES:   s1cc(nc1CN(C(=O)C1CC1)C(C)C)C(=O)NC(C)C
InChI:   InChI=1/C15H23N3O2S/c1-9(2)16-14(19)12-8-21-13(17-12)7-18(10(3)4)15(20)11-5-6-11/h8-11H,5-7H2,1-4H3,(H,16,19)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=53.1001 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 309.434 g/mol  logS: -2.04322  SlogP: 2.6947  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0770482  Sterimol/B1: 3.06516  Sterimol/B2: 3.52815  Sterimol/B3: 3.86659
  Sterimol/B4: 7.2707  Sterimol/L: 15.1347 
 
 Surface and Volume Properties
  Accessible surface: 575.074  Positive charged surface: 372.294  Negative charged surface: 202.78  Volume: 306.125
  Hydrophobic surface: 394.908  Hydrophilic surface: 180.166
 
 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.