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CHEMDIV-ZINC06721096

 MMsINC code: MMs01000617
Type: Neutral
Formula: C21H23N5OS
SMILES:   S1c2n(NC(C1C(=O)NCCC)c1ccc(cc1)C)c(nn2)-c1ccccc1
InChI:   InChI=1/C21H23N5OS/c1-3-13-22-20(27)18-17(15-11-9-14(2)10-12-15)25-26-19(23-24-21(26)28-18)16-7-5-4-6-8-16/h4-12,17-18,25H,3,13H2,1-2H3,(H,22,27)/t17-,18+/m1/s1

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Potential Energy
Epot(MMFF94)=97.8564 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 393.515 g/mol  logS: -6.97569  SlogP: 3.63432  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0575437  Sterimol/B1: 2.81406  Sterimol/B2: 4.26067  Sterimol/B3: 4.54373
  Sterimol/B4: 8.22638  Sterimol/L: 18.5194 
 
 Surface and Volume Properties
  Accessible surface: 666.383  Positive charged surface: 386.4  Negative charged surface: 279.983  Volume: 374.5
  Hydrophobic surface: 516.538  Hydrophilic surface: 149.845
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.