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NCID-ZINC01588732

 MMsINC code: MMs02244188
Type: Neutral
Formula: C17H11N3O3S
SMILES:   s1c2c(nc1N(N1C(=O)c3c(cccc3)C1=O)C(=O)C)cccc2
InChI:   InChI=1/C17H11N3O3S/c1-10(21)19(17-18-13-8-4-5-9-14(13)24-17)20-15(22)11-6-2-3-7-12(11)16(20)23/h2-9H,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=76.8416 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 337.359 g/mol  logS: -5.2313  SlogP: 2.8604  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.071109  Sterimol/B1: 2.1136  Sterimol/B2: 3.9969  Sterimol/B3: 3.9984
  Sterimol/B4: 8.07518  Sterimol/L: 15.8427 
 
 Surface and Volume Properties
  Accessible surface: 545.022  Positive charged surface: 261.624  Negative charged surface: 283.398  Volume: 293.5
  Hydrophobic surface: 427.221  Hydrophilic surface: 117.801
 
 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: no related molecules available.