MMsINC Database Search


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MMsINC code: MMs00260805

Type: Neutral
Formula: C₁₃H₁₅NO₃S₃

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)/b13-9-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.244 kcal/mol

Physical Properties
Molecular Weight: 329.465 g/mol	logS: -4.32846	SlogP: 2.5421	Reactive groups: 0

Topological Properties
Globularity: 0.0835974	Sterimol/B1: 2.44443	Sterimol/B2: 3.17494	Sterimol/B3: 3.39937
Sterimol/B4: 9.98262	Sterimol/L: 13.6065

Surface and Volume Properties
Accessible surface: 530.876	Positive charged surface: 261.492	Negative charged surface: 269.383	Volume: 278.375
Hydrophobic surface: 314.714	Hydrophilic surface: 216.162

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	Acid groups: 0	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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Ions/Tautomers related molecules

MMs00260806
ASINEX-ZINC02026221