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CHEMBLOCK-ZINC04727529

 MMsINC code: MMs00574557
Type: Neutral
Formula: C16H15N5O3S
SMILES:   s1cc(cc1C1C(C(OC)=O)=C(OC(N)=C1C#N)C)Cn1ncnc1
InChI:   InChI=1/C16H15N5O3S/c1-9-13(16(22)23-2)14(11(4-17)15(18)24-9)12-3-10(6-25-12)5-21-8-19-7-20-21/h3,6-8,14H,5,18H2,1-2H3/t14-/m1/s1

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Potential Energy
Epot(MMFF94)=61.5622 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 357.394 g/mol  logS: -3.5536  SlogP: 1.90898  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.104707  Sterimol/B1: 2.96228  Sterimol/B2: 3.72169  Sterimol/B3: 4.82679
  Sterimol/B4: 7.98821  Sterimol/L: 14.1409 
 
 Surface and Volume Properties
  Accessible surface: 571.047  Positive charged surface: 366.357  Negative charged surface: 204.69  Volume: 315.875
  Hydrophobic surface: 354.259  Hydrophilic surface: 216.788
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.