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ENAMINE-ZINC02654494

 MMsINC code: MMs01277796
Type: Neutral
Formula: C19H13N5O7S2
SMILES:   s1ccnc1NS(=O)(=O)c1ccc(NC(=O)CN2C(=O)c3c(cccc3[N+](=O)[O-])C
2=O)cc1
InChI:   InChI=1/C19H13N5O7S2/c25-15(10-23-17(26)13-2-1-3-14(24(28)29)16(13)18(23)27)21-11-4-6-12(7-5-11)33(30,31)22-19-20-8-9-32-19/h1-9H,10H2,(H,20,22)(H,21,25)

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Potential Energy
Epot(MMFF94)=81.2443 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 487.473 g/mol  logS: -5.8546  SlogP: 2.0868  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0663331  Sterimol/B1: 3.14286  Sterimol/B2: 4.34348  Sterimol/B3: 5.19907
  Sterimol/B4: 6.18763  Sterimol/L: 19.8942 
 
 Surface and Volume Properties
  Accessible surface: 686.326  Positive charged surface: 334.303  Negative charged surface: 352.024  Volume: 376.75
  Hydrophobic surface: 389.745  Hydrophilic surface: 296.581
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  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.