MMsINC Database Search


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MMsINC code: MMs00531745

Type: Neutral
Formula: C₁₉H₁₈ClNO₃S

SMILES:

Clc1cc2c(NC(=O)C(S(=O)(=O)CCCC)=C2c2ccccc2)cc1

InChI:

InChI=1/C19H18ClNO3S/c1-2-3-11-25(23,24)18-17(13-7-5-4-6-8-13)15-12-14(20)9-10-16(15)21-19(18)22/h4-10,12H,2-3,11H2,1H3,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.4314 kcal/mol

Physical Properties
Molecular Weight: 375.876 g/mol	logS: -5.94789	SlogP: 4.08369	Reactive groups: 0

Topological Properties
Globularity: 0.07389	Sterimol/B1: 3.03097	Sterimol/B2: 4.75451	Sterimol/B3: 4.82641
Sterimol/B4: 7.07737	Sterimol/L: 16.6209

Surface and Volume Properties
Accessible surface: 590.755	Positive charged surface: 312.51	Negative charged surface: 278.245	Volume: 332
Hydrophobic surface: 473.168	Hydrophilic surface: 117.587

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.