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IBS-ZINC04649977

 MMsINC code: MMs01887731
Type: Tautomer
Formula: C16H16N4O5S
SMILES:   S=C1NC(=O)/C(=C/NCC(=O)NCC(O)=O)/C(=O)N1c1ccc(cc1)C
InChI:   InChI=1/C16H16N4O5S/c1-9-2-4-10(5-3-9)20-15(25)11(14(24)19-16(20)26)6-17-7-12(21)18-8-13(22)23/h2-6,17H,7-8H2,1H3,(H,18,21)(H,22,23)(H,19,24,26)/b11-6+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=95.2218 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 376.393 g/mol  logS: -4.19037  SlogP: -0.58298  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0200353  Sterimol/B1: 2.46955  Sterimol/B2: 3.17638  Sterimol/B3: 3.60203
  Sterimol/B4: 6.57278  Sterimol/L: 21.562 
 
 Surface and Volume Properties
  Accessible surface: 621.774  Positive charged surface: 354.196  Negative charged surface: 267.578  Volume: 322.375
  Hydrophobic surface: 302.252  Hydrophilic surface: 319.522
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  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: 0  Oprea's lead like rule: 1
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Parent related molecule:


MMs01887730
IBS-ZINC04649977