MMsINC Database Search


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MMsINC code: MMs01546599

Type: Neutral
Formula: C₁₉H₁₈ClN₃O₂S

SMILES:

Clc1cc(N2C(=O)c3c(N=C2SCC(=O)NC(C)C)cccc3)ccc1

InChI:

InChI=1/C19H18ClN3O2S/c1-12(2)21-17(24)11-26-19-22-16-9-4-3-8-15(16)18(25)23(19)14-7-5-6-13(20)10-14/h3-10,12H,11H2,1-2H3,(H,21,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.9397 kcal/mol

Physical Properties
Molecular Weight: 387.891 g/mol	logS: -6.51844	SlogP: 4.2457	Reactive groups: 0

Topological Properties
Globularity: 0.064139	Sterimol/B1: 2.42354	Sterimol/B2: 5.94898	Sterimol/B3: 6.76448
Sterimol/B4: 7.45734	Sterimol/L: 15.8022

Surface and Volume Properties
Accessible surface: 646.745	Positive charged surface: 355.225	Negative charged surface: 291.521	Volume: 349.5
Hydrophobic surface: 508.091	Hydrophilic surface: 138.654

Pharmacophoric Properties
Hydrogen bond donors: 1	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.