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MMsINC code: MMs00717839

Type: Tautomer
Formula: C₂₀H₂₂ClN₃S

SMILES:

Clc1ccccc1NC(=S)N1CCN(CC1)C\C=C\c1ccccc1

InChI:

InChI=1/C20H22ClN3S/c21-18-10-4-5-11-19(18)22-20(25)24-15-13-23(14-16-24)12-6-9-17-7-2-1-3-8-17/h1-11H,12-16H2,(H,22,25)/b9-6+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.288 kcal/mol

Physical Properties
Molecular Weight: 371.936 g/mol	logS: -5.83052	SlogP: 4.3678	Reactive groups: 0

Topological Properties
Globularity: 0.0743829	Sterimol/B1: 2.92586	Sterimol/B2: 4.24691	Sterimol/B3: 4.79651
Sterimol/B4: 7.78535	Sterimol/L: 16.6146

Surface and Volume Properties
Accessible surface: 647.265	Positive charged surface: 350.724	Negative charged surface: 296.541	Volume: 360.25
Hydrophobic surface: 555.085	Hydrophilic surface: 92.18

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: 0	Oprea's lead like rule: 1

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Parent related molecule:

MMs00717838
CHEMBRIDGE-ZINC02814914