MMsINC Database Search


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MMsINC code: MMs01451303

Type: Neutral
Formula: C₁₉H₂₁ClN₂O₄S

SMILES:

Clc1ccc(cc1)CCNC(=O)CN(S(=O)(=O)c1ccc(cc1)C(=O)C)C

InChI:

InChI=1/C19H21ClN2O4S/c1-14(23)16-5-9-18(10-6-16)27(25,26)22(2)13-19(24)21-12-11-15-3-7-17(20)8-4-15/h3-10H,11-13H2,1-2H3,(H,21,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.9996 kcal/mol

Physical Properties
Molecular Weight: 408.906 g/mol	logS: -4.34694	SlogP: 2.52197	Reactive groups: 0

Topological Properties
Globularity: 0.102089	Sterimol/B1: 2.54578	Sterimol/B2: 3.00297	Sterimol/B3: 4.77723
Sterimol/B4: 10.2079	Sterimol/L: 15.8738

Surface and Volume Properties
Accessible surface: 660.076	Positive charged surface: 363.732	Negative charged surface: 296.344	Volume: 367.625
Hydrophobic surface: 527.648	Hydrophilic surface: 132.428

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: 1

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Ions/Tautomers related molecules: no related molecules available.