MMsINC Database Search


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MMsINC code: MMs00280412

Type: Ionized
Formula: C₁₇H₁₆NO₃S₃-

SMILES:

S\1c2c(N(CCCS(=O)(=O)[O-])/C/1=C/C(=S)C)c1c(cc2)cccc1

InChI:

InChI=1/C17H17NO3S3/c1-12(22)11-16-18(9-4-10-24(19,20)21)17-14-6-3-2-5-13(14)7-8-15(17)23-16/h2-3,5-8,11H,4,9-10H2,1H3,(H,19,20,21)/p-1/b16-11-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.0431 kcal/mol

Physical Properties
Molecular Weight: 378.517 g/mol	logS: -6.27786	SlogP: 3.9184	Reactive groups: 0

Topological Properties
Globularity: 0.0699436	Sterimol/B1: 2.38968	Sterimol/B2: 3.87352	Sterimol/B3: 4.75287
Sterimol/B4: 9.88806	Sterimol/L: 14.8729

Surface and Volume Properties
Accessible surface: 589.721	Positive charged surface: 247.849	Negative charged surface: 331.062	Volume: 326.5
Hydrophobic surface: 362.136	Hydrophilic surface: 227.585

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

search links for this molecule:

Parent related molecule:

MMs00280411
ASINEX-ZINC02895872