MMsINC Database Search


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MMsINC code: MMs00247560

Type: Neutral
Formula: C₁₉H₂₇ClN₂O₃S

SMILES:

Clc1ccc(S(=O)(=O)N2CC(CCC2)C(=O)NCC2CCCCC2)cc1

InChI:

InChI=1/C19H27ClN2O3S/c20-17-8-10-18(11-9-17)26(24,25)22-12-4-7-16(14-22)19(23)21-13-15-5-2-1-3-6-15/h8-11,15-16H,1-7,12-14H2,(H,21,23)/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=25.4748 kcal/mol

Physical Properties
Molecular Weight: 398.955 g/mol	logS: -4.68853	SlogP: 3.4372	Reactive groups: 0

Topological Properties
Globularity: 0.104731	Sterimol/B1: 3.27774	Sterimol/B2: 5.00844	Sterimol/B3: 5.03822
Sterimol/B4: 6.65471	Sterimol/L: 16.3237

Surface and Volume Properties
Accessible surface: 645.229	Positive charged surface: 400.407	Negative charged surface: 244.823	Volume: 367.125
Hydrophobic surface: 551.661	Hydrophilic surface: 93.568

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.