MMsINC Database Search


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MMsINC code: MMs01063207

Type: Neutral
Formula: C₁₉H₁₄ClN₃OS

SMILES:

Clc1ccc(Oc2ccc(Nc3ncnc4sc(cc34)C)cc2)cc1

InChI:

InChI=1/C19H14ClN3OS/c1-12-10-17-18(21-11-22-19(17)25-12)23-14-4-8-16(9-5-14)24-15-6-2-13(20)3-7-15/h2-11H,1H3,(H,21,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.3925 kcal/mol

Physical Properties
Molecular Weight: 367.86 g/mol	logS: -7.31464	SlogP: 6.18902	Reactive groups: 0

Topological Properties
Globularity: 0.0316884	Sterimol/B1: 3.26832	Sterimol/B2: 3.75421	Sterimol/B3: 3.94364
Sterimol/B4: 5.75914	Sterimol/L: 18.9838

Surface and Volume Properties
Accessible surface: 618.245	Positive charged surface: 304.067	Negative charged surface: 308.621	Volume: 327.875
Hydrophobic surface: 539.376	Hydrophilic surface: 78.869

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.