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NCID-ZINC05063259

 MMsINC code: MMs02434994
Type: Neutral
Formula: C12H25NO5S2
SMILES:   S(C(SCC)C(NC(=O)C)C(O)C(O)C(O)CO)CC
InChI:   InChI=1/C12H25NO5S2/c1-4-19-12(20-5-2)9(13-7(3)15)11(18)10(17)8(16)6-14/h8-12,14,16-18H,4-6H2,1-3H3,(H,13,15)/t8-,9+,10-,11+/m1/s1

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Potential Energy
Epot(MMFF94)=83.6682 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 327.466 g/mol  logS: -1.47922  SlogP: -0.6016  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.148461  Sterimol/B1: 2.30001  Sterimol/B2: 3.59584  Sterimol/B3: 3.81577
  Sterimol/B4: 9.49027  Sterimol/L: 14.2062 
 
 Surface and Volume Properties
  Accessible surface: 565.922  Positive charged surface: 388.938  Negative charged surface: 176.984  Volume: 302.375
  Hydrophobic surface: 318.74  Hydrophilic surface: 247.182
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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.