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COMGENEX-ZINC06765353

 MMsINC code: MMs01200828
Type: Neutral
Formula: C18H22N3O3S-
SMILES:   S(Cc1cc(ccc1)C(=O)[O-])c1nc(cc(n1)N(CC)CC)COC
InChI:   InChI=1/C18H23N3O3S/c1-4-21(5-2)16-10-15(11-24-3)19-18(20-16)25-12-13-7-6-8-14(9-13)17(22)23/h6-10H,4-5,11-12H2,1-3H3,(H,22,23)/p-1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=35.8689 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 360.458 g/mol  logS: -5.07084  SlogP: 2.6578  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0941684  Sterimol/B1: 3.31739  Sterimol/B2: 4.88856  Sterimol/B3: 5.60438
  Sterimol/B4: 8.05338  Sterimol/L: 17.3731 
 
 Surface and Volume Properties
  Accessible surface: 661.108  Positive charged surface: 435.179  Negative charged surface: 225.929  Volume: 349
  Hydrophobic surface: 451.015  Hydrophilic surface: 210.093
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 2  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


MMs01200829
COMGENEX-ZINC06765353