MMsINC Database Search


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MMsINC code: MMs02760865

Type: Neutral
Formula: C₁₉H₂₁ClN₂O₄S

SMILES:

Clc1cc(S(=O)(=O)N2CCCC2)ccc1OCC(=O)NCc1ccccc1

InChI:

InChI=1/C19H21ClN2O4S/c20-17-12-16(27(24,25)22-10-4-5-11-22)8-9-18(17)26-14-19(23)21-13-15-6-2-1-3-7-15/h1-3,6-9,12H,4-5,10-11,13-14H2,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.361 kcal/mol

Physical Properties
Molecular Weight: 408.906 g/mol	logS: -4.57596	SlogP: 3.0861	Reactive groups: 0

Topological Properties
Globularity: 0.0474834	Sterimol/B1: 3.12016	Sterimol/B2: 4.02241	Sterimol/B3: 4.41216
Sterimol/B4: 7.21555	Sterimol/L: 19.9953

Surface and Volume Properties
Accessible surface: 685.447	Positive charged surface: 391.797	Negative charged surface: 293.65	Volume: 363.125
Hydrophobic surface: 568.73	Hydrophilic surface: 116.717

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.