MMsINC Database Search


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MMsINC code: MMs01589519

Type: Neutral
Formula: C₁₆H₁₇ClN₂O₃S

SMILES:

Clc1ncc(S(=O)(=O)N(Cc2ccc(OCC=C)cc2)C)cc1

InChI:

InChI=1/C16H17ClN2O3S/c1-3-10-22-14-6-4-13(5-7-14)12-19(2)23(20,21)15-8-9-16(17)18-11-15/h3-9,11H,1,10,12H2,2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.513 kcal/mol

Physical Properties
Molecular Weight: 352.842 g/mol	logS: -3.40036	SlogP: 3.3869	Reactive groups: 0

Topological Properties
Globularity: 0.0431258	Sterimol/B1: 1.969	Sterimol/B2: 3.53948	Sterimol/B3: 4.02639
Sterimol/B4: 6.19828	Sterimol/L: 20.6316

Surface and Volume Properties
Accessible surface: 591.966	Positive charged surface: 313.084	Negative charged surface: 278.882	Volume: 314.75
Hydrophobic surface: 447.177	Hydrophilic surface: 144.789

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.