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CHEMDIV-ZINC00205646

MMsINC code: MMs00839555

Type: Neutral
Formula: C13H15N5O2S
SMILES:   S(c1ccc(cc1)C(OC)=O)c1nc(nc(n1)N)NCC
InChI:   InChI=1/C13H15N5O2S/c1-3-15-12-16-11(14)17-13(18-12)21-9-6-4-8(5-7-9)10(19)20-2/h4-7H,3H2,1-2H3,(H3,14,15,16,17,18)

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Potential Energy
Epot(MMFF94)=-34.2466 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 305.362 g/mol  logS: -5.32696  SlogP: 1.8234  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0446752  Sterimol/B1: 3.40559  Sterimol/B2: 3.96009  Sterimol/B3: 4.03906
  Sterimol/B4: 5.04872  Sterimol/L: 18.4304 
 
 Surface and Volume Properties
  Accessible surface: 558.614  Positive charged surface: 389.49  Negative charged surface: 169.124  Volume: 278.25
  Hydrophobic surface: 314.776  Hydrophilic surface: 243.838
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.