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IFLAB-ZINC01792188

 MMsINC code: MMs01986519
Type: Neutral
Formula: C10H16N2O2S
SMILES:   S(=O)(=O)(N)c1ccc(NCCCC)cc1
InChI:   InChI=1/C10H16N2O2S/c1-2-3-8-12-9-4-6-10(7-5-9)15(11,13)14/h4-7,12H,2-3,8H2,1H3,(H2,11,13,14)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=6.60113 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 228.316 g/mol  logS: -2.45215  SlogP: 1.546  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.033776  Sterimol/B1: 2.96986  Sterimol/B2: 3.10418  Sterimol/B3: 3.36867
  Sterimol/B4: 4.27701  Sterimol/L: 15.6372 
 
 Surface and Volume Properties
  Accessible surface: 459.148  Positive charged surface: 288.13  Negative charged surface: 171.018  Volume: 214.75
  Hydrophobic surface: 283.644  Hydrophilic surface: 175.504
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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


MMs01986520
IFLAB-ZINC01792188