MMsINC Database Search


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MMsINC code: MMs00214781

Type: Neutral
Formula: C₁₉H₁₈ClN₃O₂S

SMILES:

Clc1cc(NC(=O)CSC2=Nc3c(cccc3)C(=O)N2CC)c(cc1)C

InChI:

InChI=1/C19H18ClN3O2S/c1-3-23-18(25)14-6-4-5-7-15(14)22-19(23)26-11-17(24)21-16-10-13(20)9-8-12(16)2/h4-10H,3,11H2,1-2H3,(H,21,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.8941 kcal/mol

Physical Properties
Molecular Weight: 387.891 g/mol	logS: -6.3517	SlogP: 4.48352	Reactive groups: 0

Topological Properties
Globularity: 0.0290823	Sterimol/B1: 2.01258	Sterimol/B2: 2.56969	Sterimol/B3: 4.94045
Sterimol/B4: 9.29484	Sterimol/L: 17.7009

Surface and Volume Properties
Accessible surface: 639.868	Positive charged surface: 347.826	Negative charged surface: 292.042	Volume: 347.625
Hydrophobic surface: 525.056	Hydrophilic surface: 114.812

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.