MMsINC Database Search


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MMsINC code: MMs02157052

Type: Neutral
Formula: C₂₁H₂₂ClN₃OS

SMILES:

Clc1ccc(cc1)-c1n(C)c(SCC(=O)Nc2ccc(cc2)C(C)C)nc1

InChI:

InChI=1/C21H22ClN3OS/c1-14(2)15-6-10-18(11-7-15)24-20(26)13-27-21-23-12-19(25(21)3)16-4-8-17(22)9-5-16/h4-12,14H,13H2,1-3H3,(H,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.0727 kcal/mol

Physical Properties
Molecular Weight: 399.946 g/mol	logS: -8.13651	SlogP: 5.9539	Reactive groups: 0

Topological Properties
Globularity: 0.0150083	Sterimol/B1: 2.47157	Sterimol/B2: 3.59816	Sterimol/B3: 4.10945
Sterimol/B4: 4.48014	Sterimol/L: 24.0117

Surface and Volume Properties
Accessible surface: 693.002	Positive charged surface: 410.373	Negative charged surface: 282.629	Volume: 378.25
Hydrophobic surface: 556.004	Hydrophilic surface: 136.998

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.