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NCID-ZINC01659111

 MMsINC code: MMs02296791
Type: Neutral
Formula: C16H15N3O2S
SMILES:   S=C1NN=C(N1CC)c1cc2c(cc1OC(=O)C)cccc2
InChI:   InChI=1/C16H15N3O2S/c1-3-19-15(17-18-16(19)22)13-8-11-6-4-5-7-12(11)9-14(13)21-10(2)20/h4-9H,3H2,1-2H3,(H,18,22)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=83.5007 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 313.381 g/mol  logS: -5.62108  SlogP: 2.6367  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.186183  Sterimol/B1: 2.34542  Sterimol/B2: 2.56317  Sterimol/B3: 6.21969
  Sterimol/B4: 7.57602  Sterimol/L: 14.6743 
 
 Surface and Volume Properties
  Accessible surface: 528  Positive charged surface: 265.903  Negative charged surface: 252.687  Volume: 290.625
  Hydrophobic surface: 353.201  Hydrophilic surface: 174.799
 
 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.