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COMGENEX-ZINC06690605

 MMsINC code: MMs01186054
Type: Neutral
Formula: C19H19N3O3S
SMILES:   s1cccc1C(=O)NC(C)c1nc2cc(ccc2n1CC1CC1)C(O)=O
InChI:   InChI=1/C19H19N3O3S/c1-11(20-18(23)16-3-2-8-26-16)17-21-14-9-13(19(24)25)6-7-15(14)22(17)10-12-4-5-12/h2-3,6-9,11-12H,4-5,10H2,1H3,(H,20,23)(H,24,25)/t11-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=46.6701 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 369.445 g/mol  logS: -4.17643  SlogP: 4.0589  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.132973  Sterimol/B1: 2.01818  Sterimol/B2: 6.10578  Sterimol/B3: 6.22798
  Sterimol/B4: 6.94515  Sterimol/L: 17.1862 
 
 Surface and Volume Properties
  Accessible surface: 633.593  Positive charged surface: 340.382  Negative charged surface: 293.211  Volume: 343.375
  Hydrophobic surface: 427.017  Hydrophilic surface: 206.576
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs01186055
COMGENEX-ZINC06690605