MMsINC Database Search


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MMsINC code: MMs02564000

Type: Neutral
Formula: C₂₇H₂₁NO₃S₂

SMILES:

S(c1cc(NS(=O)(=O)c2cc3c(cc2)cccc3)c2c(cccc2)c1O)c1ccc(cc1)C

InChI:

InChI=1/C27H21NO3S2/c1-18-10-13-21(14-11-18)32-26-17-25(23-8-4-5-9-24(23)27(26)29)28-33(30,31)22-15-12-19-6-2-3-7-20(19)16-22/h2-17,28-29H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.37 kcal/mol

Physical Properties
Molecular Weight: 471.601 g/mol	logS: -9.75971	SlogP: 6.95902	Reactive groups: 0

Topological Properties
Globularity: 0.149168	Sterimol/B1: 4.80103	Sterimol/B2: 5.1769	Sterimol/B3: 5.2858
Sterimol/B4: 7.55329	Sterimol/L: 18.1534

Surface and Volume Properties
Accessible surface: 710.43	Positive charged surface: 341.789	Negative charged surface: 350.723	Volume: 429.875
Hydrophobic surface: 579.796	Hydrophilic surface: 130.634

Pharmacophoric Properties
Hydrogen bond donors: 2	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: 0

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Ions/Tautomers related molecules: no related molecules available.