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CHEMBRIDGE-ZINC04820894

 MMsINC code: MMs00793066
Type: Neutral
Formula: C19H25N3O4S
SMILES:   S=C(NC(=O)C(C)(C)C)N1CCNC(=O)C1CC(OCc1ccccc1)=O
InChI:   InChI=1/C19H25N3O4S/c1-19(2,3)17(25)21-18(27)22-10-9-20-16(24)14(22)11-15(23)26-12-13-7-5-4-6-8-13/h4-8,14H,9-12H2,1-3H3,(H,20,24)(H,21,25,27)/t14-/m1/s1

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Potential Energy
Epot(MMFF94)=118.606 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 391.492 g/mol  logS: -4.34962  SlogP: 1.6339  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.137033  Sterimol/B1: 2.38288  Sterimol/B2: 4.01046  Sterimol/B3: 5.42637
  Sterimol/B4: 10.5658  Sterimol/L: 15.3063 
 
 Surface and Volume Properties
  Accessible surface: 638.583  Positive charged surface: 391.84  Negative charged surface: 246.743  Volume: 365
  Hydrophobic surface: 438.621  Hydrophilic surface: 199.962
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: no related molecules available.