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ENAMINE-ZINC03611962

 MMsINC code: MMs01524373
Type: Neutral
Formula: C16H11ClFN5O3S
SMILES:   Clc1cc(F)c(NC(=O)c2cc([N+](=O)[O-])c(Sc3nncn3C)cc2)cc1
InChI:   InChI=1/C16H11ClFN5O3S/c1-22-8-19-21-16(22)27-14-5-2-9(6-13(14)23(25)26)15(24)20-12-4-3-10(17)7-11(12)18/h2-8H,1H3,(H,20,24)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=101.478 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 407.813 g/mol  logS: -7.11388  SlogP: 4.2785  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0466065  Sterimol/B1: 3.44111  Sterimol/B2: 3.52517  Sterimol/B3: 4.12071
  Sterimol/B4: 5.36999  Sterimol/L: 19.7782 
 
 Surface and Volume Properties
  Accessible surface: 607.342  Positive charged surface: 279.333  Negative charged surface: 328.009  Volume: 322.125
  Hydrophobic surface: 468.44  Hydrophilic surface: 138.902
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.