MMsINC Database Search


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MMsINC code: MMs02797421

Type: Neutral
Formula: C₁₉H₂₀N₂O₄S₃

SMILES:

s1cccc1C(NS(=O)(=O)c1ccc(S(=O)(=O)NCc2ccccc2)cc1)C

InChI:

InChI=1/C19H20N2O4S3/c1-15(19-8-5-13-26-19)21-28(24,25)18-11-9-17(10-12-18)27(22,23)20-14-16-6-3-2-4-7-16/h2-13,15,20-21H,14H2,1H3/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=10.6329 kcal/mol

Physical Properties
Molecular Weight: 436.577 g/mol	logS: -4.73052	SlogP: 3.628	Reactive groups: 0

Topological Properties
Globularity: 0.057125	Sterimol/B1: 3.26417	Sterimol/B2: 4.18649	Sterimol/B3: 4.82251
Sterimol/B4: 6.0236	Sterimol/L: 21.3963

Surface and Volume Properties
Accessible surface: 671.996	Positive charged surface: 311.755	Negative charged surface: 360.241	Volume: 375.75
Hydrophobic surface: 495.204	Hydrophilic surface: 176.792

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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: no related molecules available.