MMsINC Database Search


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MMsINC code: MMs03315420

Type: Ionized
Formula: C₁₂H₁₄NO₄S₂-

SMILES:

S(CC(=O)[O-])C1CS(=O)(=O)CC1Nc1ccccc1

InChI:

InChI=1/C12H15NO4S2/c14-12(15)6-18-11-8-19(16,17)7-10(11)13-9-4-2-1-3-5-9/h1-5,10-11,13H,6-8H2,(H,14,15)/p-1/t10-,11+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.1936 kcal/mol

Physical Properties
Molecular Weight: 300.379 g/mol	logS: -2.68952	SlogP: -0.2528	Reactive groups: 0

Topological Properties
Globularity: 0.130329	Sterimol/B1: 3.32453	Sterimol/B2: 3.81195	Sterimol/B3: 4.10694
Sterimol/B4: 6.42818	Sterimol/L: 14.3392

Surface and Volume Properties
Accessible surface: 493.074	Positive charged surface: 226.637	Negative charged surface: 266.437	Volume: 254.25
Hydrophobic surface: 295.553	Hydrophilic surface: 197.521

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs03315419
PUBCHEM-ZINC05589792