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PUBCHEM-ZINC05972829

 MMsINC code: MMs03468354
Type: Neutral
Formula: C12H17N3O4S
SMILES:   S1CC(OC1COC(=O)CCC)N1C=CC(=NC1=O)N
InChI:   InChI=1/C12H17N3O4S/c1-2-3-10(16)18-6-11-19-9(7-20-11)15-5-4-8(13)14-12(15)17/h4-5,9,11H,2-3,6-7H2,1H3,(H2,13,14,17)/t9-,11+/m1/s1

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Potential Energy
Epot(MMFF94)=28.537 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 299.351 g/mol  logS: -2.68516  SlogP: 1.0518  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0546318  Sterimol/B1: 3.46109  Sterimol/B2: 3.49722  Sterimol/B3: 3.52631
  Sterimol/B4: 7.25116  Sterimol/L: 14.9849 
 
 Surface and Volume Properties
  Accessible surface: 526.739  Positive charged surface: 364.887  Negative charged surface: 161.852  Volume: 267.5
  Hydrophobic surface: 312.658  Hydrophilic surface: 214.081
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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: no related molecules available.