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ENAMINE-ZINC03407829

 MMsINC code: MMs01423867
Type: Neutral
Formula: C9H14N2O2S
SMILES:   S(=O)(=O)(N)c1ccc(cc1)C(NC)C
InChI:   InChI=1/C9H14N2O2S/c1-7(11-2)8-3-5-9(6-4-8)14(10,12)13/h3-7,11H,1-2H3,(H2,10,12,13)/t7-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=6.74661 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 214.289 g/mol  logS: -1.6792  SlogP: 0.7099  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.112641  Sterimol/B1: 2.30176  Sterimol/B2: 2.44196  Sterimol/B3: 4.77865
  Sterimol/B4: 4.8111  Sterimol/L: 13.0432 
 
 Surface and Volume Properties
  Accessible surface: 417.999  Positive charged surface: 263.6  Negative charged surface: 154.399  Volume: 195.375
  Hydrophobic surface: 247.621  Hydrophilic surface: 170.378
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs01423868
ENAMINE-ZINC03407829