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COMGENEX-ZINC06765652

 MMsINC code: MMs01201172
Type: Neutral
Formula: C18H23N3O2S
SMILES:   S(Cc1cc(ccc1)C(O)=O)c1nc(cc(n1)N(CCC)C)CC
InChI:   InChI=1/C18H23N3O2S/c1-4-9-21(3)16-11-15(5-2)19-18(20-16)24-12-13-7-6-8-14(10-13)17(22)23/h6-8,10-11H,4-5,9,12H2,1-3H3,(H,22,23)

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Potential Energy
Epot(MMFF94)=29.752 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 345.467 g/mol  logS: -4.93099  SlogP: 4.14207  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0717867  Sterimol/B1: 3.87996  Sterimol/B2: 4.91507  Sterimol/B3: 5.01735
  Sterimol/B4: 6.22135  Sterimol/L: 18.763 
 
 Surface and Volume Properties
  Accessible surface: 644.56  Positive charged surface: 432.362  Negative charged surface: 212.199  Volume: 340
  Hydrophobic surface: 433.358  Hydrophilic surface: 211.202
 
 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


MMs01201173
COMGENEX-ZINC06765652