MMsINC Database Search


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MMsINC code: MMs02584061

Type: Ionized
Formula: C₁₉H₁₄NO₄S₂-

SMILES:

S1\C(=C\c2cc(OC)ccc2)\C(=O)N(C(C(=O)[O-])c2ccccc2)C1=S

InChI:

InChI=1/C19H15NO4S2/c1-24-14-9-5-6-12(10-14)11-15-17(21)20(19(25)26-15)16(18(22)23)13-7-3-2-4-8-13/h2-11,16H,1H3,(H,22,23)/p-1/b15-11+/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.0635 kcal/mol

Physical Properties
Molecular Weight: 384.456 g/mol	logS: -6.31252	SlogP: 2.4831	Reactive groups: 0

Topological Properties
Globularity: 0.162272	Sterimol/B1: 3.71464	Sterimol/B2: 4.40733	Sterimol/B3: 5.70214
Sterimol/B4: 6.76215	Sterimol/L: 15.2269

Surface and Volume Properties
Accessible surface: 609.314	Positive charged surface: 302.434	Negative charged surface: 306.88	Volume: 340.625
Hydrophobic surface: 413.548	Hydrophilic surface: 195.766

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 2	Basic groups: 0
Chiral centers: 1

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:

MMs02584060
OTAVA-ZINC04425601