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ENAMINE-ZINC05782112

 MMsINC code: MMs01638012
Type: Neutral
Formula: C19H18N4O4S
SMILES:   S(C)c1ccc(cc1)C1NC(=O)NC(C)=C1C(=O)Nc1ccc([N+](=O)[O-])cc1
InChI:   InChI=1/C19H18N4O4S/c1-11-16(18(24)21-13-5-7-14(8-6-13)23(26)27)17(22-19(25)20-11)12-3-9-15(28-2)10-4-12/h3-10,17H,1-2H3,(H,21,24)(H2,20,22,25)/t17-/m1/s1

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Potential Energy
Epot(MMFF94)=75.3871 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 398.443 g/mol  logS: -5.91745  SlogP: 3.6788  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.163772  Sterimol/B1: 2.38032  Sterimol/B2: 2.38825  Sterimol/B3: 5.83541
  Sterimol/B4: 11.0764  Sterimol/L: 15.5584 
 
 Surface and Volume Properties
  Accessible surface: 620.712  Positive charged surface: 297.973  Negative charged surface: 322.739  Volume: 351.625
  Hydrophobic surface: 378.79  Hydrophilic surface: 241.922
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 2  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.