MMsINC Database Search


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MMsINC code: MMs02883063

Type: Neutral
Formula: C₂₁H₁₈N₂O₃S₃

SMILES:

s1c2c(nc1Sc1cc(NS(=O)(=O)c3cc(ccc3C)C)ccc1O)cccc2

InChI:

InChI=1/C21H18N2O3S3/c1-13-7-8-14(2)20(11-13)29(25,26)23-15-9-10-17(24)19(12-15)28-21-22-16-5-3-4-6-18(16)27-21/h3-12,23-24H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.2989 kcal/mol

Physical Properties
Molecular Weight: 442.584 g/mol	logS: -7.45127	SlogP: 5.57074	Reactive groups: 0

Topological Properties
Globularity: 0.243841	Sterimol/B1: 2.2863	Sterimol/B2: 2.29436	Sterimol/B3: 7.19877
Sterimol/B4: 9.24834	Sterimol/L: 15.5743

Surface and Volume Properties
Accessible surface: 629.447	Positive charged surface: 327.661	Negative charged surface: 301.786	Volume: 381.625
Hydrophobic surface: 489.931	Hydrophilic surface: 139.516

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.