MMsINC Database Search


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MMsINC code: MMs01681929

Type: Neutral
Formula: C₁₆H₁₇ClN₂O₂S

SMILES:

Clc1ccc(cc1)\C=C\S(=O)(=O)N1CCn2c(ccc2)C1C

InChI:

InChI=1/C16H17ClN2O2S/c1-13-16-3-2-9-18(16)10-11-19(13)22(20,21)12-8-14-4-6-15(17)7-5-14/h2-9,12-13H,10-11H2,1H3/b12-8+/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.2032 kcal/mol

Physical Properties
Molecular Weight: 336.843 g/mol	logS: -2.98344	SlogP: 3.8807	Reactive groups: 0

Topological Properties
Globularity: 0.0548922	Sterimol/B1: 2.40774	Sterimol/B2: 2.64651	Sterimol/B3: 5.10691
Sterimol/B4: 5.86663	Sterimol/L: 17.8575

Surface and Volume Properties
Accessible surface: 553.121	Positive charged surface: 266.974	Negative charged surface: 286.147	Volume: 303.375
Hydrophobic surface: 453.989	Hydrophilic surface: 99.132

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.