MMsINC Database Search


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MMsINC code: MMs02523802

Type: Neutral
Formula: C₁₈H₁₈N₂O₃S₃

SMILES:

s1cccc1CNC(=O)C(NS(=O)(=O)c1sccc1)Cc1ccccc1

InChI:

InChI=1/C18H18N2O3S3/c21-18(19-13-15-8-4-10-24-15)16(12-14-6-2-1-3-7-14)20-26(22,23)17-9-5-11-25-17/h1-11,16,20H,12-13H2,(H,19,21)/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.546 kcal/mol

Physical Properties
Molecular Weight: 406.551 g/mol	logS: -4.76438	SlogP: 3.28197	Reactive groups: 0

Topological Properties
Globularity: 0.167857	Sterimol/B1: 2.097	Sterimol/B2: 3.3377	Sterimol/B3: 5.01445
Sterimol/B4: 10.0338	Sterimol/L: 14.649

Surface and Volume Properties
Accessible surface: 632.76	Positive charged surface: 304.464	Negative charged surface: 328.296	Volume: 351.25
Hydrophobic surface: 543.946	Hydrophilic surface: 88.814

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.