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COMGENEX-ZINC06801647

MMsINC code: MMs01211020

Type: Neutral
Formula: C18H20N3O3S-
SMILES:   S(Cc1ccc(cc1)C(=O)[O-])c1nc(cc(n1)N1CCOCC1)CC
InChI:   InChI=1/C18H21N3O3S/c1-2-15-11-16(21-7-9-24-10-8-21)20-18(19-15)25-12-13-3-5-14(6-4-13)17(22)23/h3-6,11H,2,7-10,12H2,1H3,(H,22,23)/p-1

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Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=54.0766 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 358.442 g/mol  logS: -4.95394  SlogP: 1.79777  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0518937  Sterimol/B1: 2.31301  Sterimol/B2: 2.56604  Sterimol/B3: 4.67616
  Sterimol/B4: 10.1001  Sterimol/L: 18.3073 
 
 Surface and Volume Properties
  Accessible surface: 631.442  Positive charged surface: 403.471  Negative charged surface: 227.971  Volume: 336
  Hydrophobic surface: 434.02  Hydrophilic surface: 197.422
 
 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


MMs01211021
COMGENEX-ZINC06801647