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APOLLO-ZINC01494946

 MMsINC code: MMs00049276
Type: Ionized
Formula: C9H14NO2S+
SMILES:   S(=O)(=O)(C)c1ccc(cc1)CC[NH3+]
InChI:   InChI=1/C9H13NO2S/c1-13(11,12)9-4-2-8(3-5-9)6-7-10/h2-5H,6-7,10H2,1H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=35.0624 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 200.282 g/mol  logS: -1.22757  SlogP: -0.12553  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0641675  Sterimol/B1: 2.12935  Sterimol/B2: 3.63745  Sterimol/B3: 3.65699
  Sterimol/B4: 4.03014  Sterimol/L: 13.5761 
 
 Surface and Volume Properties
  Accessible surface: 411.079  Positive charged surface: 259.843  Negative charged surface: 151.236  Volume: 191.125
  Hydrophobic surface: 262.481  Hydrophilic surface: 148.598
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs00049275
APOLLO-ZINC01494946