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PUBCHEM-ZINC05856887

 MMsINC code: MMs03420169
Type: Neutral
Formula: C9H13N3O4S
SMILES:   SC(OCN1C=CC(=NC1=O)NC(=O)C)CO
InChI:   InChI=1/C9H13N3O4S/c1-6(14)10-7-2-3-12(9(15)11-7)5-16-8(17)4-13/h2-3,8,13,17H,4-5H2,1H3,(H,10,11,14,15)/t8-/m1/s1

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Potential Energy
Epot(MMFF94)=29.2558 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 259.286 g/mol  logS: -1.31129  SlogP: -0.3074  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0908775  Sterimol/B1: 3.06265  Sterimol/B2: 3.21593  Sterimol/B3: 4.33349
  Sterimol/B4: 4.45247  Sterimol/L: 14.2576 
 
 Surface and Volume Properties
  Accessible surface: 466.847  Positive charged surface: 292.38  Negative charged surface: 174.467  Volume: 222.375
  Hydrophobic surface: 244.714  Hydrophilic surface: 222.133
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.