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ENAMINE-ZINC03563026

 MMsINC code: MMs01509916
Type: Neutral
Formula: C21H19N3O3S
SMILES:   s1c2c(nc1COC(=O)C1=NN(CCCC)C(=O)c3c1cccc3)cccc2
InChI:   InChI=1/C21H19N3O3S/c1-2-3-12-24-20(25)15-9-5-4-8-14(15)19(23-24)21(26)27-13-18-22-16-10-6-7-11-17(16)28-18/h4-11H,2-3,12-13H2,1H3

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Potential Energy
Epot(MMFF94)=102.002 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 393.467 g/mol  logS: -5.82266  SlogP: 4.2661  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0552111  Sterimol/B1: 2.50389  Sterimol/B2: 2.89545  Sterimol/B3: 4.84656
  Sterimol/B4: 11.3568  Sterimol/L: 17.8386 
 
 Surface and Volume Properties
  Accessible surface: 691.456  Positive charged surface: 407.541  Negative charged surface: 283.916  Volume: 362
  Hydrophobic surface: 559.328  Hydrophilic surface: 132.128
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.