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MMsINC code: MMs01996304

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)=37.3881 kcal/mol

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

Topological Properties
Globularity: 0.143192	Sterimol/B1: 2.80392	Sterimol/B2: 2.91917	Sterimol/B3: 5.24125
Sterimol/B4: 7.17878	Sterimol/L: 13.9268

Surface and Volume Properties
Accessible surface: 535.24	Positive charged surface: 213.885	Negative charged surface: 321.355	Volume: 295.625
Hydrophobic surface: 313.626	Hydrophilic surface: 221.614

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