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CHEMBRIDGE-ZINC04872230

 MMsINC code: MMs00807947
Type: Neutral
Formula: C19H19N3O2S
SMILES:   s1c2CCCCc2c2c1ncnc2NC(Cc1ccccc1)C(O)=O
InChI:   InChI=1/C19H19N3O2S/c23-19(24)14(10-12-6-2-1-3-7-12)22-17-16-13-8-4-5-9-15(13)25-18(16)21-11-20-17/h1-3,6-7,11,14H,4-5,8-10H2,(H,23,24)(H,20,21,22)/t14-/m1/s1

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Potential Energy
Epot(MMFF94)=74.0939 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 353.446 g/mol  logS: -5.57441  SlogP: 3.67781  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.253967  Sterimol/B1: 2.30289  Sterimol/B2: 3.26031  Sterimol/B3: 5.33758
  Sterimol/B4: 8.34885  Sterimol/L: 13.3049 
 
 Surface and Volume Properties
  Accessible surface: 571.971  Positive charged surface: 353.485  Negative charged surface: 214.477  Volume: 325.5
  Hydrophobic surface: 421.904  Hydrophilic surface: 150.067
 
 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


MMs00807948
CHEMBRIDGE-ZINC04872230