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OTAVA-ZINC01942389

 MMsINC code: MMs02571691
Type: Neutral
Formula: C17H22N4O2S
SMILES:   s1c2CCCCc2c2c1N=CN(CC(=O)N1CCN(CC1)C)C2=O
InChI:   InChI=1/C17H22N4O2S/c1-19-6-8-20(9-7-19)14(22)10-21-11-18-16-15(17(21)23)12-4-2-3-5-13(12)24-16/h11H,2-10H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=61.381 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 346.455 g/mol  logS: -3.14887  SlogP: 1.51644  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0494538  Sterimol/B1: 3.53936  Sterimol/B2: 3.57947  Sterimol/B3: 4.00642
  Sterimol/B4: 5.0005  Sterimol/L: 18.1909 
 
 Surface and Volume Properties
  Accessible surface: 577.642  Positive charged surface: 449.786  Negative charged surface: 127.856  Volume: 322.5
  Hydrophobic surface: 488.563  Hydrophilic surface: 89.079
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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


MMs02571692
OTAVA-ZINC01942389