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IFLAB-ZINC04059162

 MMsINC code: MMs02009789
Type: Neutral
Formula: C19H15N3O4S2
SMILES:   s1c2c(cc1C(=O)\N=C\1/Sc3cc(OCC)ccc3N/1C)cc([N+](=O)[O-])cc2
InChI:   InChI=1/C19H15N3O4S2/c1-3-26-13-5-6-14-16(10-13)28-19(21(14)2)20-18(23)17-9-11-8-12(22(24)25)4-7-15(11)27-17/h4-10H,3H2,1-2H3/b20-19+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=111.535 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 413.478 g/mol  logS: -7.18262  SlogP: 4.9465  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0604946  Sterimol/B1: 3.14877  Sterimol/B2: 3.56802  Sterimol/B3: 4.21626
  Sterimol/B4: 7.17065  Sterimol/L: 19.3899 
 
 Surface and Volume Properties
  Accessible surface: 635.749  Positive charged surface: 296.427  Negative charged surface: 334.136  Volume: 350
  Hydrophobic surface: 423.365  Hydrophilic surface: 212.384
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.