MMsINC Database Search


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MMsINC code: MMs03042863

Type: Neutral
Formula: C₂₀H₁₈ClN₃O₂S

SMILES:

Clc1c2[nH]c(-c3sc4c(n3)cccc4)c(c2c(cc1)C(O)=O)CCCCN

InChI:

InChI=1/C20H18ClN3O2S/c21-13-9-8-12(20(25)26)16-11(5-3-4-10-22)17(24-18(13)16)19-23-14-6-1-2-7-15(14)27-19/h1-2,6-9,24H,3-5,10,22H2,(H,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.3903 kcal/mol

Physical Properties
Molecular Weight: 399.902 g/mol	logS: -5.84797	SlogP: 5.07757	Reactive groups: 0

Topological Properties
Globularity: 0.0578532	Sterimol/B1: 3.19088	Sterimol/B2: 3.50977	Sterimol/B3: 5.92356
Sterimol/B4: 8.82281	Sterimol/L: 15.5807

Surface and Volume Properties
Accessible surface: 625.236	Positive charged surface: 358.125	Negative charged surface: 262.178	Volume: 354.125
Hydrophobic surface: 449.527	Hydrophilic surface: 175.709

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 4	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.