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NANOSIN-ZINC02028914

 MMsINC code: MMs02201875
Type: Neutral
Formula: C27H17N5O6S
SMILES:   s1c2cc(NC(=O)c3ccc([N+](=O)[O-])cc3)ccc2nc1-c1ccc(NC(=O)c2cc
c([N+](=O)[O-])cc2)cc1
InChI:   InChI=1/C27H17N5O6S/c33-25(16-3-10-21(11-4-16)31(35)36)28-19-7-1-18(2-8-19)27-30-23-14-9-20(15-24(23)39-27)29-26(34)17-5-12-22(13-6-17)32(37)38/h1-15H,(H,28,33)(H,29,34)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=175.557 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 539.528 g/mol  logS: -10.2761  SlogP: 6.2843  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00326734  Sterimol/B1: 2.14764  Sterimol/B2: 3.12887  Sterimol/B3: 3.79656
  Sterimol/B4: 5.15531  Sterimol/L: 29.507 
 
 Surface and Volume Properties
  Accessible surface: 815.267  Positive charged surface: 346.462  Negative charged surface: 468.805  Volume: 457
  Hydrophobic surface: 552.709  Hydrophilic surface: 262.558
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 3  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.