MMsINC Database Search


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MMsINC code: MMs03222695

Type: Neutral
Formula: C₂₄H₁₉NO₂S₂

SMILES:

S1\C(=C\c2cc(ccc2O)Cc2ccccc2)\C(=O)N(Cc2ccccc2)C1=S

InChI:

InChI=1/C24H19NO2S2/c26-21-12-11-19(13-17-7-3-1-4-8-17)14-20(21)15-22-23(27)25(24(28)29-22)16-18-9-5-2-6-10-18/h1-12,14-15,26H,13,16H2/b22-15+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.4204 kcal/mol

Physical Properties
Molecular Weight: 417.553 g/mol	logS: -7.76028	SlogP: 5.65077	Reactive groups: 0

Topological Properties
Globularity: 0.132577	Sterimol/B1: 2.87168	Sterimol/B2: 2.96337	Sterimol/B3: 5.24234
Sterimol/B4: 9.71983	Sterimol/L: 15.2497

Surface and Volume Properties
Accessible surface: 640.483	Positive charged surface: 319.373	Negative charged surface: 321.111	Volume: 393.75
Hydrophobic surface: 465.993	Hydrophilic surface: 174.49

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

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.