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CHEMDIV-ZINC06806325

 MMsINC code: MMs01033649
Type: Neutral
Formula: C17H23N3O2S
SMILES:   s1c2cc(ccc2nc1N1CCOCC1)C(=O)NCCC(C)C
InChI:   InChI=1/C17H23N3O2S/c1-12(2)5-6-18-16(21)13-3-4-14-15(11-13)23-17(19-14)20-7-9-22-10-8-20/h3-4,11-12H,5-10H2,1-2H3,(H,18,21)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=101.935 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 333.456 g/mol  logS: -4.59617  SlogP: 2.9088  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0167999  Sterimol/B1: 2.59085  Sterimol/B2: 2.96912  Sterimol/B3: 3.36731
  Sterimol/B4: 5.1612  Sterimol/L: 20.0996 
 
 Surface and Volume Properties
  Accessible surface: 605.135  Positive charged surface: 426.409  Negative charged surface: 178.725  Volume: 322.625
  Hydrophobic surface: 474.761  Hydrophilic surface: 130.374
 
 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.