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PUBCHEM-ZINC06863085

 MMsINC code: MMs03881318
Type: Neutral
Formula: C15H12N2O3S
SMILES:   S1\C(=C\c2cc(O)ccc2)\C(=O)N=C1NCc1occc1
InChI:   InChI=1/C15H12N2O3S/c18-11-4-1-3-10(7-11)8-13-14(19)17-15(21-13)16-9-12-5-2-6-20-12/h1-8,18H,9H2,(H,16,17,19)/b13-8+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=50.8461 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 300.338 g/mol  logS: -4.34295  SlogP: 3.0117  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0295083  Sterimol/B1: 2.55585  Sterimol/B2: 2.957  Sterimol/B3: 3.41237
  Sterimol/B4: 5.64355  Sterimol/L: 18.1538 
 
 Surface and Volume Properties
  Accessible surface: 536.104  Positive charged surface: 281.565  Negative charged surface: 254.539  Volume: 267.375
  Hydrophobic surface: 350.198  Hydrophilic surface: 185.906
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.