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PUBCHEM-ZINC03651797

 MMsINC code: MMs03034255
Type: Neutral
Formula: C7H16N2O3S
SMILES:   S(=O)(=[NH])(CCC(N)C(O)=O)CCC
InChI:   InChI=1/C7H16N2O3S/c1-2-4-13(9,12)5-3-6(8)7(10)11/h6,9H,2-5,8H2,1H3,(H,10,11)/t6-,13+/m1/s1

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Potential Energy
Epot(MMFF94)=36.8072 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 208.282 g/mol  logS: -0.24907  SlogP: -0.3193  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0583081  Sterimol/B1: 2.79452  Sterimol/B2: 3.50295  Sterimol/B3: 3.87377
  Sterimol/B4: 4.25654  Sterimol/L: 14.0497 
 
 Surface and Volume Properties
  Accessible surface: 415.762  Positive charged surface: 267.997  Negative charged surface: 147.765  Volume: 189.5
  Hydrophobic surface: 180.59  Hydrophilic surface: 235.172
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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: no related molecules available.