MMsINC Database Search


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MMsINC code: MMs00260806

Type: Ionized
Formula: C₁₃H₁₄NO₃S₃-

SMILES:

S\1c2c(N(CCCS(=O)(=O)[O-])/C/1=C/C(=S)C)cccc2

InChI:

InChI=1/C13H15NO3S3/c1-10(18)9-13-14(7-4-8-20(15,16)17)11-5-2-3-6-12(11)19-13/h2-3,5-6,9H,4,7-8H2,1H3,(H,15,16,17)/p-1/b13-9-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.2675 kcal/mol

Physical Properties
Molecular Weight: 328.457 g/mol	logS: -4.39998	SlogP: 2.7652	Reactive groups: 0

Topological Properties
Globularity: 0.0876796	Sterimol/B1: 2.75775	Sterimol/B2: 3.39203	Sterimol/B3: 4.64429
Sterimol/B4: 9.30105	Sterimol/L: 13.8513

Surface and Volume Properties
Accessible surface: 536.123	Positive charged surface: 229.438	Negative charged surface: 306.685	Volume: 278.75
Hydrophobic surface: 304.472	Hydrophilic surface: 231.651

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 3	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

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Parent related molecule:

MMs00260805
ASINEX-ZINC02026221