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IFLAB-ZINC00082066

 MMsINC code: MMs01973372
Type: Neutral
Formula: C15H15N5O2S
SMILES:   S(CC(=O)Nc1ccccc1)c1ncnc2n(ncc12)CCO
InChI:   InChI=1/C15H15N5O2S/c21-7-6-20-14-12(8-18-20)15(17-10-16-14)23-9-13(22)19-11-4-2-1-3-5-11/h1-5,8,10,21H,6-7,9H2,(H,19,22)

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Potential Energy
Epot(MMFF94)=71.2693 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 329.384 g/mol  logS: -4.35552  SlogP: 1.8158  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0183968  Sterimol/B1: 2.81574  Sterimol/B2: 3.18126  Sterimol/B3: 3.6065
  Sterimol/B4: 5.14071  Sterimol/L: 20.1361 
 
 Surface and Volume Properties
  Accessible surface: 581.498  Positive charged surface: 398.731  Negative charged surface: 177.627  Volume: 297.75
  Hydrophobic surface: 388.847  Hydrophilic surface: 192.651
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.