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ANALYTICONDISCOVERY-ZINC04222167

 MMsINC code: MMs00030616
Type: Neutral
Formula: C18H17N3O3S
SMILES:   s1cccc1C(=O)NC1CC2N(CC1)C(=O)c1c(NC2=O)cccc1
InChI:   InChI=1/C18H17N3O3S/c22-16-14-10-11(19-17(23)15-6-3-9-25-15)7-8-21(14)18(24)12-4-1-2-5-13(12)20-16/h1-6,9,11,14H,7-8,10H2,(H,19,23)(H,20,22)/t11-,14-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=81.1603 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 355.418 g/mol  logS: -4.07547  SlogP: 2.1034  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0555479  Sterimol/B1: 2.79666  Sterimol/B2: 4.10924  Sterimol/B3: 4.30484
  Sterimol/B4: 4.33972  Sterimol/L: 18.3262 
 
 Surface and Volume Properties
  Accessible surface: 575.337  Positive charged surface: 307.021  Negative charged surface: 268.316  Volume: 315.625
  Hydrophobic surface: 449.259  Hydrophilic surface: 126.078
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.