MMsINC Database Search


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MMsINC code: MMs02987086

Type: Neutral
Formula: C₁₉H₂₂ClN₃OS

SMILES:

Clc1ccccc1CN1CCCN(C1)C(=S)Nc1ccc(OC)cc1

InChI:

InChI=1/C19H22ClN3OS/c1-24-17-9-7-16(8-10-17)21-19(25)23-12-4-11-22(14-23)13-15-5-2-3-6-18(15)20/h2-3,5-10H,4,11-14H2,1H3,(H,21,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.9471 kcal/mol

Physical Properties
Molecular Weight: 375.924 g/mol	logS: -5.28235	SlogP: 4.4772	Reactive groups: 0

Topological Properties
Globularity: 0.0680428	Sterimol/B1: 3.63547	Sterimol/B2: 4.71481	Sterimol/B3: 5.12514
Sterimol/B4: 6.88636	Sterimol/L: 16.2115

Surface and Volume Properties
Accessible surface: 615.391	Positive charged surface: 396.71	Negative charged surface: 218.681	Volume: 353.625
Hydrophobic surface: 547.131	Hydrophilic surface: 68.26

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.