MMsINC Database Search


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MMsINC code: MMs00455678

Type: Neutral
Formula: C₁₉H₂₁ClN₂O₃S

SMILES:

Clc1ccc(S(=O)(=O)N2CCCC2C(=O)N(Cc2ccccc2)C)cc1

InChI:

InChI=1/C19H21ClN2O3S/c1-21(14-15-6-3-2-4-7-15)19(23)18-8-5-13-22(18)26(24,25)17-11-9-16(20)10-12-17/h2-4,6-7,9-12,18H,5,8,13-14H2,1H3/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.3059 kcal/mol

Physical Properties
Molecular Weight: 392.907 g/mol	logS: -4.41959	SlogP: 3.4181	Reactive groups: 0

Topological Properties
Globularity: 0.110798	Sterimol/B1: 2.00028	Sterimol/B2: 3.83101	Sterimol/B3: 6.07399
Sterimol/B4: 6.74238	Sterimol/L: 17.7837

Surface and Volume Properties
Accessible surface: 617.476	Positive charged surface: 343.382	Negative charged surface: 274.094	Volume: 355.625
Hydrophobic surface: 557.545	Hydrophilic surface: 59.931

Pharmacophoric Properties
Hydrogen bond donors: 0	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.