MMsINC Database Search


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MMsINC code: MMs00318928

Type: Neutral
Formula: C₁₆H₂₁ClN₂O₃S

SMILES:

Clc1ccc(S(=O)(=O)N2CCC(CC2)C(=O)NCC2CC2)cc1

InChI:

InChI=1/C16H21ClN2O3S/c17-14-3-5-15(6-4-14)23(21,22)19-9-7-13(8-10-19)16(20)18-11-12-1-2-12/h3-6,12-13H,1-2,7-11H2,(H,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.0577 kcal/mol

Physical Properties
Molecular Weight: 356.874 g/mol	logS: -3.14287	SlogP: 2.2669	Reactive groups: 0

Topological Properties
Globularity: 0.121392	Sterimol/B1: 2.82225	Sterimol/B2: 5.0815	Sterimol/B3: 5.31786
Sterimol/B4: 6.24231	Sterimol/L: 15.3214

Surface and Volume Properties
Accessible surface: 588.049	Positive charged surface: 337.505	Negative charged surface: 250.544	Volume: 322.5
Hydrophobic surface: 447.314	Hydrophilic surface: 140.735

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.