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OTAVA-ZINC01287002

 MMsINC code: MMs02560097
Type: Neutral
Formula: C15H17N3O3S
SMILES:   S(CC(=O)NC=1N(C)C(=O)N(C)C(=O)C=1)c1ccc(cc1)C
InChI:   InChI=1/C15H17N3O3S/c1-10-4-6-11(7-5-10)22-9-13(19)16-12-8-14(20)18(3)15(21)17(12)2/h4-8H,9H2,1-3H3,(H,16,19)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=44.7782 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 319.385 g/mol  logS: -4.01806  SlogP: 1.56852  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0315182  Sterimol/B1: 2.95517  Sterimol/B2: 3.63061  Sterimol/B3: 3.69913
  Sterimol/B4: 4.11905  Sterimol/L: 18.6093 
 
 Surface and Volume Properties
  Accessible surface: 562.553  Positive charged surface: 355.681  Negative charged surface: 206.872  Volume: 289.75
  Hydrophobic surface: 410.912  Hydrophilic surface: 151.641
 
 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.