MMsINC Database Search


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MMsINC code: MMs02690104

Type: Ionized
Formula: C₁₂H₁₁N₂O₂S₂-

SMILES:

S(Cc1ccccc1)c1ccncc1S(=O)([O-])=[NH]

InChI:

InChI=1/C12H11N2O2S2/c13-18(15,16)12-8-14-7-6-11(12)17-9-10-4-2-1-3-5-10/h1-8H,9H2,(H-,13,15,16)/q-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.4056 kcal/mol

Physical Properties
Molecular Weight: 279.364 g/mol	logS: -3.16704	SlogP: 2.6119	Reactive groups: 0

Topological Properties
Globularity: 0.0311572	Sterimol/B1: 2.82834	Sterimol/B2: 3.50998	Sterimol/B3: 4.53335
Sterimol/B4: 4.78753	Sterimol/L: 13.8102

Surface and Volume Properties
Accessible surface: 462.37	Positive charged surface: 224.865	Negative charged surface: 237.504	Volume: 241.625
Hydrophobic surface: 316.851	Hydrophilic surface: 145.519

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs02690103
PUBCHEM-ZINC00481325