MMsINC Database Search


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MMsINC code: MMs01077435

Type: Neutral
Formula: C₁₉H₁₉ClN₂O₃S

SMILES:

Clc1ccccc1\C=C\C(=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1

InChI:

InChI=1/C19H19ClN2O3S/c20-18-6-2-1-5-15(18)7-12-19(23)21-16-8-10-17(11-9-16)26(24,25)22-13-3-4-14-22/h1-2,5-12H,3-4,13-14H2,(H,21,23)/b12-7+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.7176 kcal/mol

Physical Properties
Molecular Weight: 390.891 g/mol	logS: -5.06092	SlogP: 3.7764	Reactive groups: 0

Topological Properties
Globularity: 0.0420637	Sterimol/B1: 2.51696	Sterimol/B2: 3.57696	Sterimol/B3: 5.12545
Sterimol/B4: 6.36664	Sterimol/L: 20.3568

Surface and Volume Properties
Accessible surface: 638.242	Positive charged surface: 336.83	Negative charged surface: 301.412	Volume: 347.625
Hydrophobic surface: 535.411	Hydrophilic surface: 102.831

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.