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IBS-ZINC05022877

 MMsINC code: MMs01911756
Type: Neutral
Formula: C16H13ClN6O2S
SMILES:   Clc1ccc(N\N=C(/Sc2nnnn2-c2ccccc2)\C(OC)=O)cc1
InChI:   InChI=1/C16H13ClN6O2S/c1-25-15(24)14(19-18-12-9-7-11(17)8-10-12)26-16-20-21-22-23(16)13-5-3-2-4-6-13/h2-10,18H,1H3/b19-14+

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Potential Energy
Epot(MMFF94)=144.803 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 388.839 g/mol  logS: -5.82216  SlogP: 3.0064  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0166799  Sterimol/B1: 2.07793  Sterimol/B2: 2.69126  Sterimol/B3: 2.82162
  Sterimol/B4: 10.4991  Sterimol/L: 17.16 
 
 Surface and Volume Properties
  Accessible surface: 609.666  Positive charged surface: 278.119  Negative charged surface: 305.985  Volume: 328.375
  Hydrophobic surface: 513.612  Hydrophilic surface: 96.054
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.