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NANOSIN-ZINC01881892

 MMsINC code: MMs02199586
Type: Neutral
Formula: C14H18NO3S3+
SMILES:   s1c2c([n+](CCCS(O)(=O)=O)c1\C=C(\SC)/C)cccc2
InChI:   InChI=1/C14H17NO3S3/c1-11(19-2)10-14-15(8-5-9-21(16,17)18)12-6-3-4-7-13(12)20-14/h3-4,6-7,10H,5,8-9H2,1-2H3/p+1/b11-10-

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Potential Energy
Epot(MMFF94)=85.1254 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 344.5 g/mol  logS: -3.53792  SlogP: 2.8912  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0686205  Sterimol/B1: 2.04504  Sterimol/B2: 3.09955  Sterimol/B3: 3.4265
  Sterimol/B4: 10.4735  Sterimol/L: 14.5992 
 
 Surface and Volume Properties
  Accessible surface: 562.317  Positive charged surface: 299.095  Negative charged surface: 263.221  Volume: 299.625
  Hydrophobic surface: 399.125  Hydrophilic surface: 163.192
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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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Ions/Tautomers related molecules


MMs02199587
NANOSIN-ZINC01881892