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COMGENEX-ZINC04928512

 MMsINC code: MMs01170594
Type: Neutral
Formula: C19H19N3O4S2
SMILES:   S1CCN(C(=O)c2sccc2)C12CCN(CC2)C(=O)c1ccc([N+](=O)[O-])cc1
InChI:   InChI=1/C19H19N3O4S2/c23-17(14-3-5-15(6-4-14)22(25)26)20-9-7-19(8-10-20)21(11-13-28-19)18(24)16-2-1-12-27-16/h1-6,12H,7-11,13H2

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Potential Energy
Epot(MMFF94)=253.374 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 417.51 g/mol  logS: -5.60546  SlogP: 3.4778  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.132975  Sterimol/B1: 2.55142  Sterimol/B2: 4.00787  Sterimol/B3: 4.94244
  Sterimol/B4: 8.85317  Sterimol/L: 16.8997 
 
 Surface and Volume Properties
  Accessible surface: 605.822  Positive charged surface: 301.433  Negative charged surface: 304.389  Volume: 352.375
  Hydrophobic surface: 448.824  Hydrophilic surface: 156.998
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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: no related molecules available.