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IFLAB-ZINC00151750

 MMsINC code: MMs01976546
Type: Neutral
Formula: C10H14N2O3S
SMILES:   S(=O)(=O)(N)c1ccc(N2CCOCC2)cc1
InChI:   InChI=1/C10H14N2O3S/c11-16(13,14)10-3-1-9(2-4-10)12-5-7-15-8-6-12/h1-4H,5-8H2,(H2,11,13,14)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=83.2346 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 242.299 g/mol  logS: -1.83038  SlogP: 0.1706  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.057519  Sterimol/B1: 2.38754  Sterimol/B2: 2.59365  Sterimol/B3: 3.6468
  Sterimol/B4: 4.91431  Sterimol/L: 13.3286 
 
 Surface and Volume Properties
  Accessible surface: 428.988  Positive charged surface: 282.179  Negative charged surface: 146.81  Volume: 211.5
  Hydrophobic surface: 270.421  Hydrophilic surface: 158.567
 
 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


MMs01976547
IFLAB-ZINC00151750