MMsINC Database Search


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MMsINC code: MMs00444885

Type: Neutral
Formula: C₁₉H₁₇N₃O₃S₂

SMILES:

s1cc(S(=O)(=O)N2CCCc3c2cccc3)cc1C(=O)Nc1cccnc1

InChI:

InChI=1/C19H17N3O3S2/c23-19(21-15-7-3-9-20-12-15)18-11-16(13-26-18)27(24,25)22-10-4-6-14-5-1-2-8-17(14)22/h1-3,5,7-9,11-13H,4,6,10H2,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.435 kcal/mol

Physical Properties
Molecular Weight: 399.495 g/mol	logS: -4.02646	SlogP: 3.53687	Reactive groups: 0

Topological Properties
Globularity: 0.0694554	Sterimol/B1: 2.83353	Sterimol/B2: 2.85792	Sterimol/B3: 5.46466
Sterimol/B4: 7.18878	Sterimol/L: 18.0158

Surface and Volume Properties
Accessible surface: 615.409	Positive charged surface: 343.938	Negative charged surface: 271.471	Volume: 347.25
Hydrophobic surface: 504.019	Hydrophilic surface: 111.39

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.