MMsINC Database Search


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MMsINC code: MMs02783582

Type: Neutral
Formula: C₂₄H₂₅ClN₂O₃S

SMILES:

Clc1ccccc1N(S(=O)(=O)c1ccc(cc1)C)CC(=O)Nc1ccc(cc1)C(C)C

InChI:

InChI=1/C24H25ClN2O3S/c1-17(2)19-10-12-20(13-11-19)26-24(28)16-27(23-7-5-4-6-22(23)25)31(29,30)21-14-8-18(3)9-15-21/h4-15,17H,16H2,1-3H3,(H,26,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=121.872 kcal/mol

Physical Properties
Molecular Weight: 456.994 g/mol	logS: -7.8313	SlogP: 5.60582	Reactive groups: 0

Topological Properties
Globularity: 0.0560392	Sterimol/B1: 2.7279	Sterimol/B2: 4.37774	Sterimol/B3: 4.42016
Sterimol/B4: 9.46775	Sterimol/L: 19.762

Surface and Volume Properties
Accessible surface: 718.139	Positive charged surface: 405.697	Negative charged surface: 312.442	Volume: 424.25
Hydrophobic surface: 599.63	Hydrophilic surface: 118.509

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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: 0

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Ions/Tautomers related molecules: no related molecules available.