MMsINC Database Search


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MMsINC code: MMs02584060

Type: Neutral
Formula: C₁₉H₁₅NO₄S₂

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)/b15-11+/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=114.412 kcal/mol

Physical Properties
Molecular Weight: 385.464 g/mol	logS: -6.05207	SlogP: 3.8178	Reactive groups: 0

Topological Properties
Globularity: 0.27923	Sterimol/B1: 2.30338	Sterimol/B2: 3.78555	Sterimol/B3: 5.83054
Sterimol/B4: 8.6597	Sterimol/L: 12.6826

Surface and Volume Properties
Accessible surface: 595.411	Positive charged surface: 308.458	Negative charged surface: 286.953	Volume: 335.875
Hydrophobic surface: 404.793	Hydrophilic surface: 190.618

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	Acid groups: 0	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

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Ions/Tautomers related molecules

MMs02584061
OTAVA-ZINC04425601