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ASINEX-ZINC00619777

 MMsINC code: MMs00141663
Type: Neutral
Formula: C10H12N2O3S
SMILES:   S(=O)(=O)(N)c1cc2CC(=O)N(c2cc1)CC
InChI:   InChI=1/C10H12N2O3S/c1-2-12-9-4-3-8(16(11,14)15)5-7(9)6-10(12)13/h3-5H,2,6H2,1H3,(H2,11,14,15)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=10.5814 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 240.283 g/mol  logS: -2.21867  SlogP: 0.24297  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0715486  Sterimol/B1: 2.574  Sterimol/B2: 2.67394  Sterimol/B3: 3.56627
  Sterimol/B4: 5.59898  Sterimol/L: 12.8009 
 
 Surface and Volume Properties
  Accessible surface: 422.288  Positive charged surface: 250.886  Negative charged surface: 171.402  Volume: 207
  Hydrophobic surface: 225.842  Hydrophilic surface: 196.446
 
 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


MMs00141664
ASINEX-ZINC00619777