MMsINC Database Search


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MMsINC code: MMs03346383

Type: Neutral
Formula: C₁₆H₁₅ClN₂O₂S

SMILES:

Clc1ccc(S(=O)(=O)N(Cc2ccccc2)CCC#N)cc1

InChI:

InChI=1/C16H15ClN2O2S/c17-15-7-9-16(10-8-15)22(20,21)19(12-4-11-18)13-14-5-2-1-3-6-14/h1-3,5-10H,4,12-13H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.3966 kcal/mol

Physical Properties
Molecular Weight: 334.827 g/mol	logS: -4.05992	SlogP: 3.71098	Reactive groups: 0

Topological Properties
Globularity: 0.0860563	Sterimol/B1: 2.98778	Sterimol/B2: 3.68293	Sterimol/B3: 3.8108
Sterimol/B4: 7.94995	Sterimol/L: 16.1012

Surface and Volume Properties
Accessible surface: 540.164	Positive charged surface: 251.255	Negative charged surface: 288.91	Volume: 299.375
Hydrophobic surface: 412.368	Hydrophilic surface: 127.796

Pharmacophoric Properties
Hydrogen bond donors: 0	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.