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COMGENEX-ZINC04710739

 MMsINC code: MMs01154051
Type: Neutral
Formula: C22H25N3OS
SMILES:   s1c2n(C\C=C/C)c(cc2cc1)C(=O)N1CCN(CC1)Cc1ccccc1
InChI:   InChI=1/C22H25N3OS/c1-2-3-10-25-20(16-19-9-15-27-22(19)25)21(26)24-13-11-23(12-14-24)17-18-7-5-4-6-8-18/h2-9,15-16H,10-14,17H2,1H3/b3-2-

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Potential Energy
Epot(MMFF94)=126.655 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 379.528 g/mol  logS: -4.82136  SlogP: 4.7697  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0581338  Sterimol/B1: 2.42468  Sterimol/B2: 3.99532  Sterimol/B3: 4.8399
  Sterimol/B4: 7.46644  Sterimol/L: 18.3017 
 
 Surface and Volume Properties
  Accessible surface: 654.082  Positive charged surface: 405.816  Negative charged surface: 242.348  Volume: 377.25
  Hydrophobic surface: 590.276  Hydrophilic surface: 63.806
 
 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


MMs01154052
COMGENEX-ZINC04710739