MMsINC Database Search


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MMsINC code: MMs00244897

Type: Neutral
Formula: C₁₇H₂₅ClN₂O₃S

SMILES:

Clc1cc(S(=O)(=O)N2CCC(CC2)C(=O)NCC(C)C)ccc1C

InChI:

InChI=1/C17H25ClN2O3S/c1-12(2)11-19-17(21)14-6-8-20(9-7-14)24(22,23)15-5-4-13(3)16(18)10-15/h4-5,10,12,14H,6-9,11H2,1-3H3,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=27.8677 kcal/mol

Physical Properties
Molecular Weight: 372.917 g/mol	logS: -3.40538	SlogP: 2.82132	Reactive groups: 0

Topological Properties
Globularity: 0.0510395	Sterimol/B1: 2.56515	Sterimol/B2: 3.01701	Sterimol/B3: 5.48707
Sterimol/B4: 5.83565	Sterimol/L: 19.3981

Surface and Volume Properties
Accessible surface: 632.965	Positive charged surface: 378.894	Negative charged surface: 254.071	Volume: 345.875
Hydrophobic surface: 503.832	Hydrophilic surface: 129.133

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.