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CHEMDIV-ZINC06818157

 MMsINC code: MMs01041687
Type: Neutral
Formula: C18H23N5O2S
SMILES:   S1c2n(N=C1NC(=O)c1ccc(OCC(C)C)cc1)c(nn2)CC(C)C
InChI:   InChI=1/C18H23N5O2S/c1-11(2)9-15-20-21-18-23(15)22-17(26-18)19-16(24)13-5-7-14(8-6-13)25-10-12(3)4/h5-8,11-12H,9-10H2,1-4H3,(H,19,22,24)

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Potential Energy
Epot(MMFF94)=84.5313 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 373.481 g/mol  logS: -5.64972  SlogP: 3.16617  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0190111  Sterimol/B1: 2.40692  Sterimol/B2: 3.2262  Sterimol/B3: 4.41549
  Sterimol/B4: 6.75417  Sterimol/L: 20.1645 
 
 Surface and Volume Properties
  Accessible surface: 658.727  Positive charged surface: 407.579  Negative charged surface: 251.148  Volume: 354.5
  Hydrophobic surface: 456.285  Hydrophilic surface: 202.442
 
 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.