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ENAMINE-ZINC02654471

 MMsINC code: MMs01277779
Type: Neutral
Formula: C20H14N6O7S
SMILES:   S(=O)(=O)(Nc1ncccn1)c1ccc(NC(=O)CN2C(=O)c3c(cccc3[N+](=O)[O-
])C2=O)cc1
InChI:   InChI=1/C20H14N6O7S/c27-16(11-25-18(28)14-3-1-4-15(26(30)31)17(14)19(25)29)23-12-5-7-13(8-6-12)34(32,33)24-20-21-9-2-10-22-20/h1-10H,11H2,(H,23,27)(H,21,22,24)

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Potential Energy
Epot(MMFF94)=51.0329 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 482.433 g/mol  logS: -5.88783  SlogP: 1.4203  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0613444  Sterimol/B1: 3.18116  Sterimol/B2: 4.36084  Sterimol/B3: 5.20846
  Sterimol/B4: 6.11502  Sterimol/L: 20.3843 
 
 Surface and Volume Properties
  Accessible surface: 689.686  Positive charged surface: 364.716  Negative charged surface: 324.97  Volume: 383.25
  Hydrophobic surface: 395.726  Hydrophilic surface: 293.96
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 7  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.