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ENAMINE-ZINC06881622

 MMsINC code: MMs01710008
Type: Neutral
Formula: C18H15N3O5S
SMILES:   s1c(ccc1CNC(=O)C)C(=O)CN1N=C(c2c(cccc2)C1=O)C(O)=O
InChI:   InChI=1/C18H15N3O5S/c1-10(22)19-8-11-6-7-15(27-11)14(23)9-21-17(24)13-5-3-2-4-12(13)16(20-21)18(25)26/h2-7H,8-9H2,1H3,(H,19,22)(H,25,26)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=93.1216 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 385.4 g/mol  logS: -4.29363  SlogP: 1.778  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0327677  Sterimol/B1: 2.39458  Sterimol/B2: 4.49278  Sterimol/B3: 4.76507
  Sterimol/B4: 5.98274  Sterimol/L: 19.9757 
 
 Surface and Volume Properties
  Accessible surface: 630.483  Positive charged surface: 344.052  Negative charged surface: 286.431  Volume: 330
  Hydrophobic surface: 397.983  Hydrophilic surface: 232.5
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  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


MMs01710009
ENAMINE-ZINC06881622