MMsINC Database Search


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MMsINC code: MMs00440948

Type: Neutral
Formula: C₁₇H₁₅ClN₂O₃S

SMILES:

Clc1cc2-c3c(S(=O)(=O)N(c2cc1)CC(=O)NCC=C)cccc3

InChI:

InChI=1/C17H15ClN2O3S/c1-2-9-19-17(21)11-20-15-8-7-12(18)10-14(15)13-5-3-4-6-16(13)24(20,22)23/h2-8,10H,1,9,11H2,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.2151 kcal/mol

Physical Properties
Molecular Weight: 362.837 g/mol	logS: -5.30627	SlogP: 2.8179	Reactive groups: 0

Topological Properties
Globularity: 0.0314968	Sterimol/B1: 2.96414	Sterimol/B2: 4.03806	Sterimol/B3: 4.96026
Sterimol/B4: 6.98675	Sterimol/L: 17.1308

Surface and Volume Properties
Accessible surface: 573.916	Positive charged surface: 261.876	Negative charged surface: 302.814	Volume: 310.875
Hydrophobic surface: 415.037	Hydrophilic surface: 158.879

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.