MMsINC Database Search


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MMsINC code: MMs02698811

Type: Neutral
Formula: C₁₈H₁₅ClN₂OS

SMILES:

Clc1ccccc1\C=C\C(=O)NC(=S)N1CCc2c1cccc2

InChI:

InChI=1/C18H15ClN2OS/c19-15-7-3-1-5-13(15)9-10-17(22)20-18(23)21-12-11-14-6-2-4-8-16(14)21/h1-10H,11-12H2,(H,20,22,23)/b10-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=133.847 kcal/mol

Physical Properties
Molecular Weight: 342.85 g/mol	logS: -6.37329	SlogP: 3.81697	Reactive groups: 0

Topological Properties
Globularity: 0.00418145	Sterimol/B1: 2.24602	Sterimol/B2: 2.78389	Sterimol/B3: 4.24284
Sterimol/B4: 4.92125	Sterimol/L: 18.7706

Surface and Volume Properties
Accessible surface: 575.558	Positive charged surface: 278.941	Negative charged surface: 296.616	Volume: 310.625
Hydrophobic surface: 487.806	Hydrophilic surface: 87.752

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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Ions/Tautomers related molecules: no related molecules available.