MMsINC Database Search


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MMsINC code: MMs01494660

Type: Neutral
Formula: C₂₁H₂₅ClN₂O₄S

SMILES:

Clc1ccc(S(=O)(=O)N2CCN(CC2)C(=O)CCCOc2ccc(cc2)C)cc1

InChI:

InChI=1/C21H25ClN2O4S/c1-17-4-8-19(9-5-17)28-16-2-3-21(25)23-12-14-24(15-13-23)29(26,27)20-10-6-18(22)7-11-20/h4-11H,2-3,12-16H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.459 kcal/mol

Physical Properties
Molecular Weight: 436.96 g/mol	logS: -4.65048	SlogP: 3.34052	Reactive groups: 0

Topological Properties
Globularity: 0.0402891	Sterimol/B1: 3.78094	Sterimol/B2: 4.17336	Sterimol/B3: 4.55928
Sterimol/B4: 6.68028	Sterimol/L: 21.9083

Surface and Volume Properties
Accessible surface: 720.598	Positive charged surface: 415.341	Negative charged surface: 305.257	Volume: 397.625
Hydrophobic surface: 631.304	Hydrophilic surface: 89.294

Pharmacophoric Properties
Hydrogen bond donors: 0	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: 1

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Ions/Tautomers related molecules: no related molecules available.