MMsINC Database Search


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MMsINC code: MMs03502024

Type: Neutral
Formula: C₁₅H₁₆ClN₃OS

SMILES:

Clc1ncc(cc1)CN(C(=S)Nc1ccc(OC)cc1)C

InChI:

InChI=1/C15H16ClN3OS/c1-19(10-11-3-8-14(16)17-9-11)15(21)18-12-4-6-13(20-2)7-5-12/h3-9H,10H2,1-2H3,(H,18,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.115 kcal/mol

Physical Properties
Molecular Weight: 321.832 g/mol	logS: -4.38147	SlogP: 3.8388	Reactive groups: 0

Topological Properties
Globularity: 0.0415783	Sterimol/B1: 2.38929	Sterimol/B2: 3.27906	Sterimol/B3: 4.27054
Sterimol/B4: 7.46222	Sterimol/L: 17.2339

Surface and Volume Properties
Accessible surface: 544.911	Positive charged surface: 331.406	Negative charged surface: 213.505	Volume: 293.25
Hydrophobic surface: 453.248	Hydrophilic surface: 91.663

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.