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NCID-ZINC05641741

 MMsINC code: MMs02482468
Type: Neutral
Formula: C13H18N2O5S2
SMILES:   S1CCCSC1C1=NC(=O)C=CN1C1OC(CO)C(O)C1O
InChI:   InChI=1/C13H18N2O5S2/c16-6-7-9(18)10(19)12(20-7)15-3-2-8(17)14-11(15)13-21-4-1-5-22-13/h2-3,7,9-10,12-13,16,18-19H,1,4-6H2/t7-,9+,10+,12-/m0/s1

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Potential Energy
Epot(MMFF94)=115.953 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 346.428 g/mol  logS: -2.3403  SlogP: -0.624  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.144701  Sterimol/B1: 3.02586  Sterimol/B2: 4.18613  Sterimol/B3: 4.19021
  Sterimol/B4: 7.67365  Sterimol/L: 13.5746 
 
 Surface and Volume Properties
  Accessible surface: 522.838  Positive charged surface: 352.737  Negative charged surface: 170.101  Volume: 286.25
  Hydrophobic surface: 279.447  Hydrophilic surface: 243.391
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  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.