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CHEMBRIDGE-ZINC02589021

 MMsINC code: MMs00712555
Type: Ionized
Formula: C17H15N2O3S-
SMILES:   s1c2N=CN(C(CC)C(=O)[O-])C(=O)c2c(-c2ccccc2)c1C
InChI:   InChI=1/C17H16N2O3S/c1-3-12(17(21)22)19-9-18-15-14(16(19)20)13(10(2)23-15)11-7-5-4-6-8-11/h4-9,12H,3H2,1-2H3,(H,21,22)/p-1/t12-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=41.8147 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 327.384 g/mol  logS: -5.47179  SlogP: 2.36762  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.143149  Sterimol/B1: 2.28852  Sterimol/B2: 3.42333  Sterimol/B3: 6.48308
  Sterimol/B4: 6.99317  Sterimol/L: 13.1562 
 
 Surface and Volume Properties
  Accessible surface: 541.293  Positive charged surface: 283.93  Negative charged surface: 257.363  Volume: 299
  Hydrophobic surface: 394.031  Hydrophilic surface: 147.262
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 2  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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Parent related molecule:


MMs00712554
CHEMBRIDGE-ZINC02589021