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PUBCHEM-ZINC05012302

 MMsINC code: MMs03189341
Type: Neutral
Formula: C10H14N2O3S
SMILES:   S=C1NC(=O)C=CN1C1CC(CO)C(O)C1
InChI:   InChI=1/C10H14N2O3S/c13-5-6-3-7(4-8(6)14)12-2-1-9(15)11-10(12)16/h1-2,6-8,13-14H,3-5H2,(H,11,15,16)/t6-,7-,8-/m1/s1

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Potential Energy
Epot(MMFF94)=34.8619 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 242.299 g/mol  logS: -2.00259  SlogP: -0.6514  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.158736  Sterimol/B1: 2.55768  Sterimol/B2: 3.44859  Sterimol/B3: 3.80666
  Sterimol/B4: 6.73848  Sterimol/L: 13.36 
 
 Surface and Volume Properties
  Accessible surface: 431.73  Positive charged surface: 267.461  Negative charged surface: 164.269  Volume: 212.875
  Hydrophobic surface: 196.783  Hydrophilic surface: 234.947
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.