MMsINC Database Search


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MMsINC code: MMs01238163

Type: Neutral
Formula: C₁₈H₁₆ClN₃OS

SMILES:

Clc1sc(cc1)\C=C(/C(=O)N1CCN(CC1)c1ccccc1)\C#N

InChI:

InChI=1/C18H16ClN3OS/c19-17-7-6-16(24-17)12-14(13-20)18(23)22-10-8-21(9-11-22)15-4-2-1-3-5-15/h1-7,12H,8-11H2/b14-12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=160.713 kcal/mol

Physical Properties
Molecular Weight: 357.865 g/mol	logS: -5.04061	SlogP: 3.65728	Reactive groups: 0

Topological Properties
Globularity: 0.101404	Sterimol/B1: 3.08693	Sterimol/B2: 3.32861	Sterimol/B3: 5.40874
Sterimol/B4: 6.50628	Sterimol/L: 17.3839

Surface and Volume Properties
Accessible surface: 588.438	Positive charged surface: 293.756	Negative charged surface: 294.682	Volume: 323.875
Hydrophobic surface: 497.164	Hydrophilic surface: 91.274

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.