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PUBCHEM-ZINC06485358

 MMsINC code: MMs03761498
Type: Neutral
Formula: C10H13N5O2S
SMILES:   S(CCC(NC1=NC=NC2=NC=NC12)C(O)=O)C
InChI:   InChI=1/C10H13N5O2S/c1-18-3-2-6(10(16)17)15-9-7-8(12-4-11-7)13-5-14-9/h4-7H,2-3H2,1H3,(H,16,17)(H,11,12,13,14,15)/t6-,7+/m1/s1

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Potential Energy
Epot(MMFF94)=47.5856 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 267.313 g/mol  logS: -2.58385  SlogP: 0.0317  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.164778  Sterimol/B1: 2.32749  Sterimol/B2: 4.29323  Sterimol/B3: 4.53059
  Sterimol/B4: 7.61242  Sterimol/L: 13.7227 
 
 Surface and Volume Properties
  Accessible surface: 480.583  Positive charged surface: 317.515  Negative charged surface: 163.068  Volume: 233.75
  Hydrophobic surface: 212.631  Hydrophilic surface: 267.952
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  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


MMs03761499
PUBCHEM-ZINC06485358