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COMGENEX-ZINC06696631

 MMsINC code: MMs01188417
Type: Neutral
Formula: C19H21N3OS
SMILES:   s1cccc1C(=O)N(Cc1nccn1Cc1cc(ccc1)C)CC
InChI:   InChI=1/C19H21N3OS/c1-3-21(19(23)17-8-5-11-24-17)14-18-20-9-10-22(18)13-16-7-4-6-15(2)12-16/h4-12H,3,13-14H2,1-2H3

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Potential Energy
Epot(MMFF94)=114.946 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 339.463 g/mol  logS: -3.89867  SlogP: 4.49642  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0948659  Sterimol/B1: 2.54297  Sterimol/B2: 4.97663  Sterimol/B3: 5.13601
  Sterimol/B4: 5.91264  Sterimol/L: 17.5948 
 
 Surface and Volume Properties
  Accessible surface: 577.984  Positive charged surface: 347.045  Negative charged surface: 230.938  Volume: 334.875
  Hydrophobic surface: 498.77  Hydrophilic surface: 79.214
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.