MMsINC Database Search


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MMsINC code: MMs02086335

Type: Neutral
Formula: C₂₁H₂₂ClN₃O₂S

SMILES:

Clc1c2sc(nc2c(OC)cc1)N1CCN(CC1)C(=O)c1ccc(cc1C)C

InChI:

InChI=1/C21H22ClN3O2S/c1-13-4-5-15(14(2)12-13)20(26)24-8-10-25(11-9-24)21-23-18-17(27-3)7-6-16(22)19(18)28-21/h4-7,12H,8-11H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=155.043 kcal/mol

Physical Properties
Molecular Weight: 415.945 g/mol	logS: -6.31497	SlogP: 4.53754	Reactive groups: 0

Topological Properties
Globularity: 0.0733348	Sterimol/B1: 2.90951	Sterimol/B2: 3.47424	Sterimol/B3: 4.72628
Sterimol/B4: 7.86141	Sterimol/L: 18.18

Surface and Volume Properties
Accessible surface: 667.661	Positive charged surface: 419.453	Negative charged surface: 248.208	Volume: 378.75
Hydrophobic surface: 599.697	Hydrophilic surface: 67.964

Pharmacophoric Properties
Hydrogen bond donors: 0	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.