MMsINC Database Search


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MMsINC code: MMs00863279

Type: Neutral
Formula: C₁₉H₂₂ClN₃O₃S

SMILES:

Clc1cc(N2CCN(S(=O)(=O)c3ccc(NC(=O)CC)cc3)CC2)ccc1

InChI:

InChI=1/C19H22ClN3O3S/c1-2-19(24)21-16-6-8-18(9-7-16)27(25,26)23-12-10-22(11-13-23)17-5-3-4-15(20)14-17/h3-9,14H,2,10-13H2,1H3,(H,21,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=136.043 kcal/mol

Physical Properties
Molecular Weight: 407.922 g/mol	logS: -4.31454	SlogP: 3.1994	Reactive groups: 0

Topological Properties
Globularity: 0.0350394	Sterimol/B1: 3.10254	Sterimol/B2: 3.33315	Sterimol/B3: 4.71776
Sterimol/B4: 5.39791	Sterimol/L: 21.3802

Surface and Volume Properties
Accessible surface: 657.692	Positive charged surface: 377.582	Negative charged surface: 280.11	Volume: 364.125
Hydrophobic surface: 527.827	Hydrophilic surface: 129.865

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.