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APOLLO-ZINC00442804

 MMsINC code: MMs00048863
Type: Neutral
Formula: C10H9NO2S
SMILES:   s1c2c(cccc2)c(N)c1C(OC)=O
InChI:   InChI=1/C10H9NO2S/c1-13-10(12)9-8(11)6-4-2-3-5-7(6)14-9/h2-5H,11H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=38.8994 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 207.253 g/mol  logS: -3.14084  SlogP: 2.2701  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00701493  Sterimol/B1: 2.37432  Sterimol/B2: 2.37607  Sterimol/B3: 3.60591
  Sterimol/B4: 4.80803  Sterimol/L: 12.9219 
 
 Surface and Volume Properties
  Accessible surface: 393.301  Positive charged surface: 234.537  Negative charged surface: 152.514  Volume: 185.625
  Hydrophobic surface: 312.432  Hydrophilic surface: 80.869
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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.