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ENAMINE-ZINC03269691

 MMsINC code: MMs01341740
Type: Neutral
Formula: C19H12N3O3S-
SMILES:   s1cc(nc1-c1ccccc1)CN1N=C(c2c(cccc2)C1=O)C(=O)[O-]
InChI:   InChI=1/C19H13N3O3S/c23-18-15-9-5-4-8-14(15)16(19(24)25)21-22(18)10-13-11-26-17(20-13)12-6-2-1-3-7-12/h1-9,11H,10H2,(H,24,25)/p-1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=101.265 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 362.389 g/mol  logS: -5.81786  SlogP: 2.1865  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0813823  Sterimol/B1: 3.48122  Sterimol/B2: 3.8412  Sterimol/B3: 4.833
  Sterimol/B4: 6.72789  Sterimol/L: 15.9321 
 
 Surface and Volume Properties
  Accessible surface: 583.271  Positive charged surface: 279.097  Negative charged surface: 304.174  Volume: 319.75
  Hydrophobic surface: 439.205  Hydrophilic surface: 144.066
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 2  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


MMs01341741
ENAMINE-ZINC03269691