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PUBCHEM-ZINC03873033

 MMsINC code: MMs03081672
Type: Neutral
Formula: C9H20N2O3S
SMILES:   S(=O)(=[NH])(CCC(N)(C(O)=O)C)CCCC
InChI:   InChI=1/C9H20N2O3S/c1-3-4-6-15(11,14)7-5-9(2,10)8(12)13/h11H,3-7,10H2,1-2H3,(H,12,13)/t9-,15+/m1/s1

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Potential Energy
Epot(MMFF94)=46.9114 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 236.336 g/mol  logS: -1.0915  SlogP: 0.4609  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0678411  Sterimol/B1: 3.25383  Sterimol/B2: 3.27754  Sterimol/B3: 3.53461
  Sterimol/B4: 3.68643  Sterimol/L: 15.9506 
 
 Surface and Volume Properties
  Accessible surface: 466.609  Positive charged surface: 303.812  Negative charged surface: 162.797  Volume: 223.875
  Hydrophobic surface: 227.744  Hydrophilic surface: 238.865
 
 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


MMs03081673
PUBCHEM-ZINC03873033