MMsINC Database Search


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MMsINC code: MMs00307185

Type: Neutral
Formula: C₁₉H₁₄ClN₃S

SMILES:

Clc1cc2c(N=C(NN=C2c2ccc(cc2)C)c2sccc2)cc1

InChI:

InChI=1/C19H14ClN3S/c1-12-4-6-13(7-5-12)18-15-11-14(20)8-9-16(15)21-19(23-22-18)17-3-2-10-24-17/h2-11H,1H3,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=117.088 kcal/mol

Physical Properties
Molecular Weight: 351.861 g/mol	logS: -6.89286	SlogP: 5.14382	Reactive groups: 0

Topological Properties
Globularity: 0.0697101	Sterimol/B1: 2.85113	Sterimol/B2: 3.08781	Sterimol/B3: 4.12745
Sterimol/B4: 8.77247	Sterimol/L: 15.9824

Surface and Volume Properties
Accessible surface: 593.433	Positive charged surface: 270.304	Negative charged surface: 323.129	Volume: 320.875
Hydrophobic surface: 548.011	Hydrophilic surface: 45.422

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.