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ENAMINE-ZINC06851359

 MMsINC code: MMs01706305
Type: Neutral
Formula: C18H19N5O3S
SMILES:   s1cccc1C(=O)Nc1cc(ccc1)C(OCc1nnnn1CCCC)=O
InChI:   InChI=1/C18H19N5O3S/c1-2-3-9-23-16(20-21-22-23)12-26-18(25)13-6-4-7-14(11-13)19-17(24)15-8-5-10-27-15/h4-8,10-11H,2-3,9,12H2,1H3,(H,19,24)

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Potential Energy
Epot(MMFF94)=59.2726 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 385.448 g/mol  logS: -4.03178  SlogP: 3.6768  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0479471  Sterimol/B1: 2.2811  Sterimol/B2: 2.99969  Sterimol/B3: 4.66428
  Sterimol/B4: 8.80806  Sterimol/L: 19.3535 
 
 Surface and Volume Properties
  Accessible surface: 675.519  Positive charged surface: 346.342  Negative charged surface: 295.459  Volume: 349.25
  Hydrophobic surface: 522.5  Hydrophilic surface: 153.019
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.