MMsINC Database Search


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MMsINC code: MMs01026199

Type: Tautomer
Formula: C₁₈H₂₃ClN₂S

SMILES:

Clc1ccc(N2CCN(CC2)Cc2csc(C)c2CC)cc1

InChI:

InChI=1/C18H23ClN2S/c1-3-18-14(2)22-13-15(18)12-20-8-10-21(11-9-20)17-6-4-16(19)5-7-17/h4-7,13H,3,8-12H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=129.067 kcal/mol

Physical Properties
Molecular Weight: 334.915 g/mol	logS: -4.50404	SlogP: 4.86089	Reactive groups: 0

Topological Properties
Globularity: 0.132322	Sterimol/B1: 2.54128	Sterimol/B2: 3.83908	Sterimol/B3: 5.00588
Sterimol/B4: 6.84156	Sterimol/L: 16.9753

Surface and Volume Properties
Accessible surface: 580.738	Positive charged surface: 339.088	Negative charged surface: 241.649	Volume: 328.5
Hydrophobic surface: 542.02	Hydrophilic surface: 38.718

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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

search links for this molecule:

Parent related molecule:

MMs01026198
CHEMDIV-ZINC06797726