MMsINC Database Search


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MMsINC code: MMs00945549

Type: Neutral
Formula: C₁₉H₁₈N₂O₄S₂

SMILES:

s1cccc1S(=O)(=O)Nc1ccc(cc1)C(=O)NCc1ccccc1OC

InChI:

InChI=1/C19H18N2O4S2/c1-25-17-6-3-2-5-15(17)13-20-19(22)14-8-10-16(11-9-14)21-27(23,24)18-7-4-12-26-18/h2-12,21H,13H2,1H3,(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.9496 kcal/mol

Physical Properties
Molecular Weight: 402.495 g/mol	logS: -4.97614	SlogP: 3.7539	Reactive groups: 0

Topological Properties
Globularity: 0.104674	Sterimol/B1: 2.09154	Sterimol/B2: 3.67759	Sterimol/B3: 5.17123
Sterimol/B4: 7.24858	Sterimol/L: 16.7169

Surface and Volume Properties
Accessible surface: 658.098	Positive charged surface: 356.032	Negative charged surface: 302.066	Volume: 354
Hydrophobic surface: 526.124	Hydrophilic surface: 131.974

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.