MMsINC Database Search


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MMsINC code: MMs01700358

Type: Neutral
Formula: C₂₁H₁₉ClN₂OS

SMILES:

Clc1c2c(sc1\C=C\C(=O)N1CCN(CC1)c1ccccc1)cccc2

InChI:

InChI=1/C21H19ClN2OS/c22-21-17-8-4-5-9-18(17)26-19(21)10-11-20(25)24-14-12-23(13-15-24)16-6-2-1-3-7-16/h1-11H,12-15H2/b11-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=150.675 kcal/mol

Physical Properties
Molecular Weight: 382.915 g/mol	logS: -6.18907	SlogP: 4.9167	Reactive groups: 0

Topological Properties
Globularity: 0.0364198	Sterimol/B1: 2.72917	Sterimol/B2: 3.06659	Sterimol/B3: 4.94666
Sterimol/B4: 6.67507	Sterimol/L: 19.5852

Surface and Volume Properties
Accessible surface: 633.899	Positive charged surface: 325.932	Negative charged surface: 302.519	Volume: 353.375
Hydrophobic surface: 588.636	Hydrophilic surface: 45.263

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

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Ions/Tautomers related molecules: no related molecules available.