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COMGENEX-ZINC04706075

 MMsINC code: MMs01153082
Type: Neutral
Formula: C21H25N3OS
SMILES:   s1c2n(Cc3ccccc3C)c(cc2cc1)C(=O)N1CCN(CC1)CC
InChI:   InChI=1/C21H25N3OS/c1-3-22-9-11-23(12-10-22)20(25)19-14-17-8-13-26-21(17)24(19)15-18-7-5-4-6-16(18)2/h4-8,13-14H,3,9-12,15H2,1-2H3

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Potential Energy
Epot(MMFF94)=148.484 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 367.517 g/mol  logS: -4.79586  SlogP: 4.10362  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.159524  Sterimol/B1: 2.19013  Sterimol/B2: 5.83823  Sterimol/B3: 6.05673
  Sterimol/B4: 6.2499  Sterimol/L: 14.8394 
 
 Surface and Volume Properties
  Accessible surface: 602.398  Positive charged surface: 386.848  Negative charged surface: 208.785  Volume: 363.75
  Hydrophobic surface: 542.2  Hydrophilic surface: 60.198
 
 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


MMs01153083
COMGENEX-ZINC04706075