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MMsINC code: MMs02594186

Type: Ionized
Formula: C₁₄H₁₄NO₃S₃-

SMILES:

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

InChI:

InChI=1/C14H15NO3S3/c1-3-8(2)11(13(17)18)15-12(16)10(21-14(15)19)7-9-5-4-6-20-9/h4-8,11H,3H2,1-2H3,(H,17,18)/p-1/b10-7+/t8-,11+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.468 kcal/mol

Physical Properties
Molecular Weight: 340.468 g/mol	logS: -5.54688	SlogP: 2.1139	Reactive groups: 0

Topological Properties
Globularity: 0.124193	Sterimol/B1: 2.47883	Sterimol/B2: 3.36161	Sterimol/B3: 5.18118
Sterimol/B4: 7.28891	Sterimol/L: 14.8386

Surface and Volume Properties
Accessible surface: 539.38	Positive charged surface: 217.284	Negative charged surface: 322.095	Volume: 296.375
Hydrophobic surface: 323.292	Hydrophilic surface: 216.088

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 2	Basic groups: 0
Chiral centers: 2

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:

MMs02594185
OTAVA-ZINC05374042