MMsINC Database Search


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MMsINC code: MMs01048941

Type: Neutral
Formula: C₂₁H₂₁ClN₂O₂S

SMILES:

Clc1cc(ccc1)CSc1c2c(n(c1)CC(=O)N1CCOCC1)cccc2

InChI:

InChI=1/C21H21ClN2O2S/c22-17-5-3-4-16(12-17)15-27-20-13-24(19-7-2-1-6-18(19)20)14-21(25)23-8-10-26-11-9-23/h1-7,12-13H,8-11,14-15H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.0659 kcal/mol

Physical Properties
Molecular Weight: 400.93 g/mol	logS: -5.45044	SlogP: 4.9786	Reactive groups: 0

Topological Properties
Globularity: 0.07863	Sterimol/B1: 2.48087	Sterimol/B2: 4.15693	Sterimol/B3: 4.29051
Sterimol/B4: 9.71426	Sterimol/L: 17.3304

Surface and Volume Properties
Accessible surface: 674.697	Positive charged surface: 395.08	Negative charged surface: 273.773	Volume: 373
Hydrophobic surface: 600.75	Hydrophilic surface: 73.947

Pharmacophoric Properties
Hydrogen bond donors: 0	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.