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MMsINC code: MMs01996303

Type: Ionized
Formula: C₁₄H₁₄NO₃S₃-

SMILES:

S1\C(=C\c2sccc2)\C(=O)N(C(CC(C)C)C(=O)[O-])C1=S

InChI:

InChI=1/C14H15NO3S3/c1-8(2)6-10(13(17)18)15-12(16)11(21-14(15)19)7-9-4-3-5-20-9/h3-5,7-8,10H,6H2,1-2H3,(H,17,18)/p-1/b11-7-/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.6477 kcal/mol

Physical Properties
Molecular Weight: 340.468 g/mol	logS: -5.86033	SlogP: 2.1139	Reactive groups: 0

Topological Properties
Globularity: 0.117618	Sterimol/B1: 2.55094	Sterimol/B2: 4.20094	Sterimol/B3: 4.66959
Sterimol/B4: 7.46311	Sterimol/L: 15.2151

Surface and Volume Properties
Accessible surface: 538.089	Positive charged surface: 216.497	Negative charged surface: 321.592	Volume: 295.625
Hydrophobic surface: 317.789	Hydrophilic surface: 220.3

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

search links for this molecule:

Parent related molecule:

MMs01996301
IFLAB-ZINC02702107