MMsINC Database Search


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MMsINC code: MMs03178806

Type: Neutral
Formula: C₁₁H₁₄ClNO₃S

SMILES:

Clc1cc(S(=O)(=O)NCC=C)c(OCC)cc1

InChI:

InChI=1/C11H14ClNO3S/c1-3-7-13-17(14,15)11-8-9(12)5-6-10(11)16-4-2/h3,5-6,8,13H,1,4,7H2,2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=11.624 kcal/mol

Physical Properties
Molecular Weight: 275.756 g/mol	logS: -2.83097	SlogP: 2.203	Reactive groups: 0

Topological Properties
Globularity: 0.192288	Sterimol/B1: 2.52219	Sterimol/B2: 3.55309	Sterimol/B3: 4.5021
Sterimol/B4: 7.68346	Sterimol/L: 13.1443

Surface and Volume Properties
Accessible surface: 461.325	Positive charged surface: 217.467	Negative charged surface: 243.857	Volume: 238.375
Hydrophobic surface: 308.179	Hydrophilic surface: 153.146

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.