MMsINC Database Search


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MMsINC code: MMs02756952

Type: Neutral
Formula: C₂₀H₁₈ClN₃S

SMILES:

Clc1ccccc1C1=NC(=S)C=2CCCCC=2N1Cc1cccnc1

InChI:

InChI=1/C20H18ClN3S/c21-17-9-3-1-7-15(17)19-23-20(25)16-8-2-4-10-18(16)24(19)13-14-6-5-11-22-12-14/h1,3,5-7,9,11-12H,2,4,8,10,13H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=114.573 kcal/mol

Physical Properties
Molecular Weight: 367.904 g/mol	logS: -5.7639	SlogP: 5.4193	Reactive groups: 0

Topological Properties
Globularity: 0.168283	Sterimol/B1: 3.73862	Sterimol/B2: 4.41486	Sterimol/B3: 5.49685
Sterimol/B4: 7.41352	Sterimol/L: 14.1328

Surface and Volume Properties
Accessible surface: 556.965	Positive charged surface: 311.422	Negative charged surface: 245.543	Volume: 339.625
Hydrophobic surface: 453.13	Hydrophilic surface: 103.835

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.