MMsINC Database Search


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MMsINC code: MMs02761197

Type: Neutral
Formula: C₁₉H₂₇ClN₂O₄S

SMILES:

Clc1cc(S(=O)(=O)NC2CCCCC2)ccc1OCC(=O)N1CCCCC1

InChI:

InChI=1/C19H27ClN2O4S/c20-17-13-16(27(24,25)21-15-7-3-1-4-8-15)9-10-18(17)26-14-19(23)22-11-5-2-6-12-22/h9-10,13,15,21H,1-8,11-12,14H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.9683 kcal/mol

Physical Properties
Molecular Weight: 414.954 g/mol	logS: -4.2994	SlogP: 3.3423	Reactive groups: 0

Topological Properties
Globularity: 0.0674643	Sterimol/B1: 3.2857	Sterimol/B2: 3.45744	Sterimol/B3: 6.19138
Sterimol/B4: 6.76743	Sterimol/L: 18.547

Surface and Volume Properties
Accessible surface: 670.75	Positive charged surface: 431.861	Negative charged surface: 238.889	Volume: 373.25
Hydrophobic surface: 559.594	Hydrophilic surface: 111.156

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.