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CHEMSTAR-ZINC04554072

 MMsINC code: MMs01117761
Type: Neutral
Formula: C19H23N3O2S
SMILES:   s1c2c(c3c1NC(N=C3O)c1cccc(C)c1O)CCN(C2)C(C)C
InChI:   InChI=1/C19H23N3O2S/c1-10(2)22-8-7-12-14(9-22)25-19-15(12)18(24)20-17(21-19)13-6-4-5-11(3)16(13)23/h4-6,10,17,21,23H,7-9H2,1-3H3,(H,20,24)/t17-/m1/s1

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Potential Energy
Epot(MMFF94)=66.4084 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 357.478 g/mol  logS: -3.66917  SlogP: 4.31939  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.136729  Sterimol/B1: 2.05597  Sterimol/B2: 3.95029  Sterimol/B3: 5.68763
  Sterimol/B4: 6.97303  Sterimol/L: 16.2538 
 
 Surface and Volume Properties
  Accessible surface: 596.398  Positive charged surface: 402.922  Negative charged surface: 193.476  Volume: 338.375
  Hydrophobic surface: 446.061  Hydrophilic surface: 150.337
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs01117762
CHEMSTAR-ZINC04554072