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CHEMDIV-ZINC04955809

 MMsINC code: MMs00973127
Type: Tautomer
Formula: C23H25N3O3S
SMILES:   s1cccc1CNC(=O)c1ccc(cc1)C\N=C\1/C(N2CCC(CC2)C)C(=O)C/1=O
InChI:   InChI=1/C23H25N3O3S/c1-15-8-10-26(11-9-15)20-19(21(27)22(20)28)24-13-16-4-6-17(7-5-16)23(29)25-14-18-3-2-12-30-18/h2-7,12,15,20H,8-11,13-14H2,1H3,(H,25,29)/b24-19+/t20-/m0/s1

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Potential Energy
Epot(MMFF94)=107.559 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 423.537 g/mol  logS: -5.48406  SlogP: 3.4042  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0387891  Sterimol/B1: 2.52268  Sterimol/B2: 3.03479  Sterimol/B3: 5.89387
  Sterimol/B4: 7.4426  Sterimol/L: 21.7914 
 
 Surface and Volume Properties
  Accessible surface: 726.177  Positive charged surface: 400.931  Negative charged surface: 319.002  Volume: 403.625
  Hydrophobic surface: 536.628  Hydrophilic surface: 189.549
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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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MMs00973126
CHEMDIV-ZINC04955809