MMsINC Database Search


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MMsINC code: MMs01083115

Type: Ionized
Formula: C₉H₈NO₃S₃-

SMILES:

s1c2c(nc1SCCS(=O)(=O)[O-])cccc2

InChI:

InChI=1/C9H9NO3S3/c11-16(12,13)6-5-14-9-10-7-3-1-2-4-8(7)15-9/h1-4H,5-6H2,(H,11,12,13)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=17.2778 kcal/mol

Physical Properties
Molecular Weight: 274.365 g/mol	logS: -3.7852	SlogP: 1.9336	Reactive groups: 0

Topological Properties
Globularity: 0.0448476	Sterimol/B1: 3.28378	Sterimol/B2: 3.4082	Sterimol/B3: 4.19126
Sterimol/B4: 4.64278	Sterimol/L: 15.0436

Surface and Volume Properties
Accessible surface: 446.46	Positive charged surface: 169.872	Negative charged surface: 276.588	Volume: 214.375
Hydrophobic surface: 265.214	Hydrophilic surface: 181.246

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:

MMs01083114
CHEMSTAR-ZINC03097908