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ANALYTICONDISCOVERY-ZINC04235983

 MMsINC code: MMs00031739
Type: Neutral
Formula: C18H17N3O4S
SMILES:   s1cc(cc1)-c1cc2c(NC(=O)C3N(CCN(C3)C(=O)CO)C2=O)cc1
InChI:   InChI=1/C18H17N3O4S/c22-9-16(23)20-4-5-21-15(8-20)17(24)19-14-2-1-11(7-13(14)18(21)25)12-3-6-26-10-12/h1-3,6-7,10,15,22H,4-5,8-9H2,(H,19,24)/t15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=146.47 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 371.417 g/mol  logS: -3.86896  SlogP: 1.0125  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0645124  Sterimol/B1: 3.57319  Sterimol/B2: 3.65152  Sterimol/B3: 4.19782
  Sterimol/B4: 6.49643  Sterimol/L: 17.9025 
 
 Surface and Volume Properties
  Accessible surface: 575.711  Positive charged surface: 317.938  Negative charged surface: 257.773  Volume: 322
  Hydrophobic surface: 395.807  Hydrophilic surface: 179.904
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.