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IFLAB-ZINC04061655

 MMsINC code: MMs02010754
Type: Neutral
Formula: C20H17N5O2S
SMILES:   S(Cc1cccnc1)c1nc(nc2N(C)C(=O)N(C)C(=O)c12)-c1ccccc1
InChI:   InChI=1/C20H17N5O2S/c1-24-17-15(19(26)25(2)20(24)27)18(28-12-13-7-6-10-21-11-13)23-16(22-17)14-8-4-3-5-9-14/h3-11H,12H2,1-2H3

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Potential Energy
Epot(MMFF94)=34.8845 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 391.455 g/mol  logS: -5.46812  SlogP: 3.7391  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0398686  Sterimol/B1: 3.43083  Sterimol/B2: 3.80698  Sterimol/B3: 5.99324
  Sterimol/B4: 9.06653  Sterimol/L: 16.2995 
 
 Surface and Volume Properties
  Accessible surface: 633.291  Positive charged surface: 424.036  Negative charged surface: 203.945  Volume: 353.625
  Hydrophobic surface: 500.674  Hydrophilic surface: 132.617
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.