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MMsINC code: MMs02482132

Type: Ionized
Formula: C₁₀H₁₁N₂O₂S₂-

SMILES:

S(Cc1ccc(nc1)C(=O)[O-])C(=S)N(C)C

InChI:

InChI=1/C10H12N2O2S2/c1-12(2)10(15)16-6-7-3-4-8(9(13)14)11-5-7/h3-5H,6H2,1-2H3,(H,13,14)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.5986 kcal/mol

Physical Properties
Molecular Weight: 255.342 g/mol	logS: -3.06939	SlogP: 0.7912	Reactive groups: 0

Topological Properties
Globularity: 0.0405745	Sterimol/B1: 2.28223	Sterimol/B2: 3.40021	Sterimol/B3: 3.73303
Sterimol/B4: 5.19287	Sterimol/L: 14.7329

Surface and Volume Properties
Accessible surface: 457.496	Positive charged surface: 257.949	Negative charged surface: 199.548	Volume: 228
Hydrophobic surface: 253.27	Hydrophilic surface: 204.226

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 2	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

search links for this molecule:

Parent related molecule:

MMs02482131
NCID-ZINC05641157