MMsINC Database Search


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MMsINC code: MMs02584064

Type: Neutral
Formula: C₂₀H₁₅NO₅S₂

SMILES:

S1\C(=C/c2ccc(cc2)C(OC)=O)\C(=O)N(C(C(O)=O)c2ccccc2)C1=S

InChI:

InChI=1/C20H15NO5S2/c1-26-19(25)14-9-7-12(8-10-14)11-15-17(22)21(20(27)28-15)16(18(23)24)13-5-3-2-4-6-13/h2-11,16H,1H3,(H,23,24)/b15-11-/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=133.598 kcal/mol

Physical Properties
Molecular Weight: 413.474 g/mol	logS: -6.38342	SlogP: 3.5958	Reactive groups: 0

Topological Properties
Globularity: 0.0596515	Sterimol/B1: 4.02162	Sterimol/B2: 4.60451	Sterimol/B3: 4.91573
Sterimol/B4: 5.80544	Sterimol/L: 19.6425

Surface and Volume Properties
Accessible surface: 636.785	Positive charged surface: 325.418	Negative charged surface: 311.367	Volume: 354.625
Hydrophobic surface: 407.928	Hydrophilic surface: 228.857

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

MMs02584065
OTAVA-ZINC04425607