MMsINC Database Search


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MMsINC code: MMs00160295

Type: Neutral
Formula: C₂₁H₂₅ClN₂O₃S

SMILES:

Clc1ccc(S(=O)(=O)N(Cc2ccc(cc2)C)CC(=O)NC2CCCC2)cc1

InChI:

InChI=1/C21H25ClN2O3S/c1-16-6-8-17(9-7-16)14-24(15-21(25)23-19-4-2-3-5-19)28(26,27)20-12-10-18(22)11-13-20/h6-13,19H,2-5,14-15H2,1H3,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.0938 kcal/mol

Physical Properties
Molecular Weight: 420.961 g/mol	logS: -5.40304	SlogP: 4.16452	Reactive groups: 0

Topological Properties
Globularity: 0.100219	Sterimol/B1: 2.40506	Sterimol/B2: 3.03042	Sterimol/B3: 5.87349
Sterimol/B4: 8.60068	Sterimol/L: 16.7163

Surface and Volume Properties
Accessible surface: 666.852	Positive charged surface: 376.316	Negative charged surface: 290.537	Volume: 389.625
Hydrophobic surface: 574.625	Hydrophilic surface: 92.227

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: 1

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Ions/Tautomers related molecules: no related molecules available.