MMsINC Database Search


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MMsINC code: MMs00352453

Type: Neutral
Formula: C₁₇H₂₅ClN₂O₃S

SMILES:

Clc1cc(S(=O)(=O)N2CCC(CC2)C(=O)NC(CC)C)ccc1C

InChI:

InChI=1/C17H25ClN2O3S/c1-4-13(3)19-17(21)14-7-9-20(10-8-14)24(22,23)15-6-5-12(2)16(18)11-15/h5-6,11,13-14H,4,7-10H2,1-3H3,(H,19,21)/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=25.5973 kcal/mol

Physical Properties
Molecular Weight: 372.917 g/mol	logS: -3.53082	SlogP: 2.96382	Reactive groups: 0

Topological Properties
Globularity: 0.109991	Sterimol/B1: 4.06513	Sterimol/B2: 4.49774	Sterimol/B3: 4.85262
Sterimol/B4: 5.50859	Sterimol/L: 16.1162

Surface and Volume Properties
Accessible surface: 615.264	Positive charged surface: 367.09	Negative charged surface: 248.173	Volume: 345.625
Hydrophobic surface: 488.179	Hydrophilic surface: 127.085

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.