MMsINC Database Search


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MMsINC code: MMs01236594

Type: Neutral
Formula: C₁₉H₁₂ClN₃O₂S

SMILES:

Clc1ccc(cc1)-c1c2c(sc1)ncnc2Nc1cc2OCOc2cc1

InChI:

InChI=1/C19H12ClN3O2S/c20-12-3-1-11(2-4-12)14-8-26-19-17(14)18(21-9-22-19)23-13-5-6-15-16(7-13)25-10-24-15/h1-9H,10H2,(H,21,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.9966 kcal/mol

Physical Properties
Molecular Weight: 381.843 g/mol	logS: -7.60002	SlogP: 5.484	Reactive groups: 0

Topological Properties
Globularity: 0.070221	Sterimol/B1: 2.38644	Sterimol/B2: 4.40562	Sterimol/B3: 5.56214
Sterimol/B4: 8.01922	Sterimol/L: 14.7392

Surface and Volume Properties
Accessible surface: 575.963	Positive charged surface: 292.745	Negative charged surface: 279.541	Volume: 324
Hydrophobic surface: 452.788	Hydrophilic surface: 123.175

Pharmacophoric Properties
Hydrogen bond donors: 1	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: 0

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Ions/Tautomers related molecules: no related molecules available.