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MMsINC code: MMs02594192

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+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.0016 kcal/mol

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

Topological Properties
Globularity: 0.104845	Sterimol/B1: 2.91137	Sterimol/B2: 3.36099	Sterimol/B3: 4.65593
Sterimol/B4: 7.35778	Sterimol/L: 14.9312

Surface and Volume Properties
Accessible surface: 536.332	Positive charged surface: 214.767	Negative charged surface: 321.565	Volume: 296.75
Hydrophobic surface: 316.364	Hydrophilic surface: 219.968

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:

MMs02594191
OTAVA-ZINC05374050