MMsINC Database Search


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MMsINC code: MMs01975778

Type: Neutral
Formula: C₁₇H₁₄ClNO₃S

SMILES:

Clc1ccc(S(=O)(=O)\C(=C\c2ccc(OCC)cc2)\C#N)cc1

InChI:

InChI=1/C17H14ClNO3S/c1-2-22-15-7-3-13(4-8-15)11-17(12-19)23(20,21)16-9-5-14(18)6-10-16/h3-11H,2H2,1H3/b17-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.7362 kcal/mol

Physical Properties
Molecular Weight: 347.822 g/mol	logS: -5.35409	SlogP: 4.07708	Reactive groups: 0

Topological Properties
Globularity: 0.0633876	Sterimol/B1: 3.7813	Sterimol/B2: 4.07869	Sterimol/B3: 4.63343
Sterimol/B4: 5.632	Sterimol/L: 18.1789

Surface and Volume Properties
Accessible surface: 579.548	Positive charged surface: 266.438	Negative charged surface: 313.11	Volume: 306.75
Hydrophobic surface: 443.917	Hydrophilic surface: 135.631

Pharmacophoric Properties
Hydrogen bond donors: 0	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.