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NANOSIN-ZINC03108229

 MMsINC code: MMs02202674
Type: Ionized
Formula: C12H20NO3S+
SMILES:   S(Oc1ccccc1)(=O)(=O)CC[NH+](CC)CC
InChI:   InChI=1/C12H19NO3S/c1-3-13(4-2)10-11-17(14,15)16-12-8-6-5-7-9-12/h5-9H,3-4,10-11H2,1-2H3/p+1

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Potential Energy
Epot(MMFF94)=24.9431 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 258.362 g/mol  logS: -2.18627  SlogP: 0.3199  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.1663  Sterimol/B1: 2.3297  Sterimol/B2: 3.78742  Sterimol/B3: 5.32818
  Sterimol/B4: 6.08978  Sterimol/L: 12.8937 
 
 Surface and Volume Properties
  Accessible surface: 503.392  Positive charged surface: 309.943  Negative charged surface: 193.449  Volume: 255.375
  Hydrophobic surface: 372.238  Hydrophilic surface: 131.154
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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:


MMs02202673
NANOSIN-ZINC03108229