MMsINC Database Search


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MMsINC code: MMs02982687

Type: Neutral
Formula: C₁₉H₂₂ClN₃OS

SMILES:

Clc1cc(NC(=S)N2CCCN(C2)Cc2ccccc2)ccc1OC

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.4885 kcal/mol

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

Topological Properties
Globularity: 0.0864724	Sterimol/B1: 3.01953	Sterimol/B2: 4.61095	Sterimol/B3: 5.23595
Sterimol/B4: 7.56751	Sterimol/L: 15.871

Surface and Volume Properties
Accessible surface: 630.805	Positive charged surface: 401.439	Negative charged surface: 229.365	Volume: 351.125
Hydrophobic surface: 566.121	Hydrophilic surface: 64.684

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.