MMsINC Database Search


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MMsINC code: MMs02278984

Type: Neutral
Formula: C₁₈H₁₉ClN₄OS

SMILES:

Clc1ccc(cc1)C(=O)N(C(=S)N1CCN(CC1)c1ncccc1)C

InChI:

InChI=1/C18H19ClN4OS/c1-21(17(24)14-5-7-15(19)8-6-14)18(25)23-12-10-22(11-13-23)16-4-2-3-9-20-16/h2-9H,10-13H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=203.987 kcal/mol

Physical Properties
Molecular Weight: 374.896 g/mol	logS: -4.67746	SlogP: 2.9141	Reactive groups: 0

Topological Properties
Globularity: 0.0632158	Sterimol/B1: 3.71938	Sterimol/B2: 3.92839	Sterimol/B3: 4.68275
Sterimol/B4: 6.25507	Sterimol/L: 18.1594

Surface and Volume Properties
Accessible surface: 604.414	Positive charged surface: 351.82	Negative charged surface: 252.594	Volume: 338.875
Hydrophobic surface: 501.912	Hydrophilic surface: 102.502

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.