MMsINC Database Search


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MMsINC code: MMs00148660

Type: Neutral
Formula: C₁₉H₂₂ClN₃O₂S

SMILES:

Clc1cc(NC(=O)CCC)ccc1N1CCN(CC1)C(=O)c1sccc1

InChI:

InChI=1/C19H22ClN3O2S/c1-2-4-18(24)21-14-6-7-16(15(20)13-14)22-8-10-23(11-9-22)19(25)17-5-3-12-26-17/h3,5-7,12-13H,2,4,8-11H2,1H3,(H,21,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=158.726 kcal/mol

Physical Properties
Molecular Weight: 391.923 g/mol	logS: -4.76301	SlogP: 4.1025	Reactive groups: 0

Topological Properties
Globularity: 0.0480634	Sterimol/B1: 3.45442	Sterimol/B2: 3.56712	Sterimol/B3: 4.20511
Sterimol/B4: 7.25393	Sterimol/L: 18.873

Surface and Volume Properties
Accessible surface: 649.873	Positive charged surface: 388.192	Negative charged surface: 261.68	Volume: 359.875
Hydrophobic surface: 539.854	Hydrophilic surface: 110.019

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.