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COMGENEX-ZINC06764930

 MMsINC code: MMs01200389
Type: Neutral
Formula: C18H23N3O2S
SMILES:   S(Cc1cc(ccc1)C(O)=O)c1nc(C)c(C)c(n1)N(CCC)C
InChI:   InChI=1/C18H23N3O2S/c1-5-9-21(4)16-12(2)13(3)19-18(20-16)24-11-14-7-6-8-15(10-14)17(22)23/h6-8,10H,5,9,11H2,1-4H3,(H,22,23)

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Potential Energy
Epot(MMFF94)=76.8568 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 345.467 g/mol  logS: -4.88969  SlogP: 4.19654  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.087085  Sterimol/B1: 2.2905  Sterimol/B2: 3.37801  Sterimol/B3: 5.35942
  Sterimol/B4: 8.88086  Sterimol/L: 18.0387 
 
 Surface and Volume Properties
  Accessible surface: 637.847  Positive charged surface: 419.836  Negative charged surface: 218.011  Volume: 341.375
  Hydrophobic surface: 462.716  Hydrophilic surface: 175.131
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs01200390
COMGENEX-ZINC06764930