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PUBCHEM-ZINC01847172

 MMsINC code: MMs02824488
Type: Neutral
Formula: C7H14N2O2S
SMILES:   S(C(=O)C)CCNC(=O)CCN
InChI:   InChI=1/C7H14N2O2S/c1-6(10)12-5-4-9-7(11)2-3-8/h2-5,8H2,1H3,(H,9,11)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=4.36473 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 190.267 g/mol  logS: -0.72294  SlogP: -0.2689  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0205043  Sterimol/B1: 2.41754  Sterimol/B2: 2.55571  Sterimol/B3: 3.26479
  Sterimol/B4: 3.3228  Sterimol/L: 15.7546 
 
 Surface and Volume Properties
  Accessible surface: 421.693  Positive charged surface: 294.437  Negative charged surface: 127.256  Volume: 182.25
  Hydrophobic surface: 236.828  Hydrophilic surface: 184.865
 
 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


MMs02824489
PUBCHEM-ZINC01847172