MMsINC Database Search


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MMsINC code: MMs02780384

Type: Neutral
Formula: C₂₃H₂₃ClN₂O₄S

SMILES:

Clc1cc(NC(=O)CN(S(=O)(=O)c2ccc(OC)cc2)c2ccc(cc2)C)c(cc1)C

InChI:

InChI=1/C23H23ClN2O4S/c1-16-4-8-19(9-5-16)26(31(28,29)21-12-10-20(30-3)11-13-21)15-23(27)25-22-14-18(24)7-6-17(22)2/h4-14H,15H2,1-3H3,(H,25,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=115.881 kcal/mol

Physical Properties
Molecular Weight: 458.966 g/mol	logS: -6.53779	SlogP: 4.79944	Reactive groups: 0

Topological Properties
Globularity: 0.0736072	Sterimol/B1: 2.00686	Sterimol/B2: 3.06805	Sterimol/B3: 5.09421
Sterimol/B4: 11.4358	Sterimol/L: 18.817

Surface and Volume Properties
Accessible surface: 731.787	Positive charged surface: 405.522	Negative charged surface: 326.265	Volume: 414.375
Hydrophobic surface: 652.042	Hydrophilic surface: 79.745

Pharmacophoric Properties
Hydrogen bond donors: 1	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: 0

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Ions/Tautomers related molecules: no related molecules available.