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PUBCHEM-ZINC00557812

 MMsINC code: MMs02702418
Type: Neutral
Formula: C14H17N3O2S
SMILES:   s1c2cc(N3CCOCC3)ccc2nc1NC(=O)CC
InChI:   InChI=1/C14H17N3O2S/c1-2-13(18)16-14-15-11-4-3-10(9-12(11)20-14)17-5-7-19-8-6-17/h3-4,9H,2,5-8H2,1H3,(H,15,16,18)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=110.112 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 291.375 g/mol  logS: -3.30184  SlogP: 2.4814  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0179542  Sterimol/B1: 2.81238  Sterimol/B2: 2.93834  Sterimol/B3: 3.10445
  Sterimol/B4: 5.27129  Sterimol/L: 17.479 
 
 Surface and Volume Properties
  Accessible surface: 522.83  Positive charged surface: 365.219  Negative charged surface: 157.611  Volume: 268.5
  Hydrophobic surface: 401.953  Hydrophilic surface: 120.877
 
 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.