MMsINC Database Search


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MMsINC code: MMs02780260

Type: Neutral
Formula: C₂₄H₂₅ClN₂O₃S

SMILES:

Clc1ccc(S(=O)(=O)N(Cc2ccc(cc2)C)CC(=O)NCc2ccc(cc2)C)cc1

InChI:

InChI=1/C24H25ClN2O3S/c1-18-3-7-20(8-4-18)15-26-24(28)17-27(16-21-9-5-19(2)6-10-21)31(29,30)23-13-11-22(25)12-14-23/h3-14H,15-17H2,1-2H3,(H,26,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.3826 kcal/mol

Physical Properties
Molecular Weight: 456.994 g/mol	logS: -6.68894	SlogP: 4.99694	Reactive groups: 0

Topological Properties
Globularity: 0.0537298	Sterimol/B1: 3.93792	Sterimol/B2: 3.96003	Sterimol/B3: 4.37835
Sterimol/B4: 11.4324	Sterimol/L: 18.3779

Surface and Volume Properties
Accessible surface: 746.374	Positive charged surface: 397.19	Negative charged surface: 349.185	Volume: 427
Hydrophobic surface: 657.913	Hydrophilic surface: 88.461

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: 0	Oprea's lead like rule: 0

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Ions/Tautomers related molecules: no related molecules available.