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MMsINC code: MMs03724997

Type: Ionized
Formula: C₁₀H₁₃N₂O₃S₂-

SMILES:

S(S(=O)(=O)[O-])C(/C(=N\Cc1ccccc1)/N)C

InChI:

InChI=1/C10H14N2O3S2/c1-8(16-17(13,14)15)10(11)12-7-9-5-3-2-4-6-9/h2-6,8H,7H2,1H3,(H2,11,12)(H,13,14,15)/p-1/t8-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=19.8147 kcal/mol

Physical Properties
Molecular Weight: 273.357 g/mol	logS: -3.25485	SlogP: 1.3921	Reactive groups: 0

Topological Properties
Globularity: 0.14884	Sterimol/B1: 2.65481	Sterimol/B2: 2.92812	Sterimol/B3: 5.0622
Sterimol/B4: 5.79937	Sterimol/L: 14.1284

Surface and Volume Properties
Accessible surface: 488.693	Positive charged surface: 228.977	Negative charged surface: 259.715	Volume: 234.75
Hydrophobic surface: 272.785	Hydrophilic surface: 215.908

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 3	Basic groups: 0
Chiral centers: 1

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:

MMs03724996
PUBCHEM-ZINC06425488