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ENAMINE-ZINC05425376

 MMsINC code: MMs01611483
Type: Neutral
Formula: C21H19NOS
SMILES:   S1CCC(NC(=O)Cc2c3c(ccc2)cccc3)c2c1cccc2
InChI:   InChI=1/C21H19NOS/c23-21(14-16-8-5-7-15-6-1-2-9-17(15)16)22-19-12-13-24-20-11-4-3-10-18(19)20/h1-11,19H,12-14H2,(H,22,23)/t19-/m1/s1

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Potential Energy
Epot(MMFF94)=87.4452 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 333.455 g/mol  logS: -6.61027  SlogP: 4.83107  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0677738  Sterimol/B1: 2.12172  Sterimol/B2: 3.22643  Sterimol/B3: 4.81118
  Sterimol/B4: 6.88232  Sterimol/L: 15.2035 
 
 Surface and Volume Properties
  Accessible surface: 575.553  Positive charged surface: 323.79  Negative charged surface: 242.922  Volume: 325.25
  Hydrophobic surface: 509.855  Hydrophilic surface: 65.698
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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.