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PUBCHEM-ZINC03870362

 MMsINC code: MMs03079504
Type: Neutral
Formula: C19H19N5O3S2
SMILES:   s1c(ccc1/C(=N/C(=O)C(CCc1ccccc1)CS)/C(O)=O)Cn1nnnc1
InChI:   InChI=1/C19H19N5O3S2/c25-18(14(11-28)7-6-13-4-2-1-3-5-13)21-17(19(26)27)16-9-8-15(29-16)10-24-12-20-22-23-24/h1-5,8-9,12,14,28H,6-7,10-11H2,(H,26,27)/b21-17-/t14-/m1/s1

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Potential Energy
Epot(MMFF94)=98.589 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 429.525 g/mol  logS: -4.82932  SlogP: 2.62837  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0666242  Sterimol/B1: 3.1914  Sterimol/B2: 4.49244  Sterimol/B3: 5.19941
  Sterimol/B4: 5.72248  Sterimol/L: 20.1004 
 
 Surface and Volume Properties
  Accessible surface: 692.824  Positive charged surface: 358.688  Negative charged surface: 299.336  Volume: 377.25
  Hydrophobic surface: 502.37  Hydrophilic surface: 190.454
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 7  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


MMs03079505
PUBCHEM-ZINC03870362