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APOLLO-ZINC00125403

 MMsINC code: MMs00043132
Type: Neutral
Formula: C10H11NO2S
SMILES:   S=C(N)c1ccc(cc1)C1OCCO1
InChI:   InChI=1/C10H11NO2S/c11-9(14)7-1-3-8(4-2-7)10-12-5-6-13-10/h1-4,10H,5-6H2,(H2,11,14)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=49.1464 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 209.269 g/mol  logS: -2.9788  SlogP: 1.4617  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0428844  Sterimol/B1: 2.42963  Sterimol/B2: 2.79784  Sterimol/B3: 3.25096
  Sterimol/B4: 4.86831  Sterimol/L: 13.1166 
 
 Surface and Volume Properties
  Accessible surface: 409.564  Positive charged surface: 252.087  Negative charged surface: 157.477  Volume: 193
  Hydrophobic surface: 259.286  Hydrophilic surface: 150.278
 
 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.