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PUBCHEM-ZINC00620735

 MMsINC code: MMs02714194
Type: Neutral
Formula: C12H18N2O3S
SMILES:   S(=O)(=O)(N)c1ccc(cc1)CCNC(=O)CCC
InChI:   InChI=1/C12H18N2O3S/c1-2-3-12(15)14-9-8-10-4-6-11(7-5-10)18(13,16)17/h4-7H,2-3,8-9H2,1H3,(H,14,15)(H2,13,16,17)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=3.33181 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 270.353 g/mol  logS: -2.54344  SlogP: 0.79277  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0419697  Sterimol/B1: 3.36142  Sterimol/B2: 3.60678  Sterimol/B3: 3.63117
  Sterimol/B4: 3.69379  Sterimol/L: 18.2849 
 
 Surface and Volume Properties
  Accessible surface: 518.788  Positive charged surface: 322.099  Negative charged surface: 196.689  Volume: 250.375
  Hydrophobic surface: 318.128  Hydrophilic surface: 200.66
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs02714195
PUBCHEM-ZINC00620735