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IBS-ZINC02222417

 MMsINC code: MMs01807459
Type: Neutral
Formula: C19H22N4OS2
SMILES:   s1c2c(CC(OC2)(CC)C)c2c1nc(SC)nc2NCc1cccnc1
InChI:   InChI=1/C19H22N4OS2/c1-4-19(2)8-13-14(11-24-19)26-17-15(13)16(22-18(23-17)25-3)21-10-12-6-5-7-20-9-12/h5-7,9H,4,8,10-11H2,1-3H3,(H,21,22,23)/t19-/m1/s1

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Potential Energy
Epot(MMFF94)=71.2972 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 386.544 g/mol  logS: -6.10247  SlogP: 5.19447  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0861972  Sterimol/B1: 3.56024  Sterimol/B2: 3.56075  Sterimol/B3: 3.60119
  Sterimol/B4: 9.58071  Sterimol/L: 16.1802 
 
 Surface and Volume Properties
  Accessible surface: 634.648  Positive charged surface: 409.415  Negative charged surface: 220.088  Volume: 360.625
  Hydrophobic surface: 474.417  Hydrophilic surface: 160.231
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.