MMsINC Database Search


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MMsINC code: MMs01357776

Type: Neutral
Formula: C₂₀H₁₅NO₃S₂

SMILES:

s1c(ccc1C(OCc1ccc(OC)cc1)=O)-c1sc2c(n1)cccc2

InChI:

InChI=1/C20H15NO3S2/c1-23-14-8-6-13(7-9-14)12-24-20(22)18-11-10-17(25-18)19-21-15-4-2-3-5-16(15)26-19/h2-11H,12H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.7401 kcal/mol

Physical Properties
Molecular Weight: 381.476 g/mol	logS: -6.73113	SlogP: 5.6568	Reactive groups: 0

Topological Properties
Globularity: 0.0277588	Sterimol/B1: 2.3854	Sterimol/B2: 2.81347	Sterimol/B3: 4.65414
Sterimol/B4: 9.04114	Sterimol/L: 19.3836

Surface and Volume Properties
Accessible surface: 656.594	Positive charged surface: 355.164	Negative charged surface: 301.43	Volume: 342.625
Hydrophobic surface: 576.435	Hydrophilic surface: 80.159

Pharmacophoric Properties
Hydrogen bond donors: 0	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.