MMsINC Database Search


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MMsINC code: MMs00444914

Type: Neutral
Formula: C₁₉H₁₇N₃O₃S₂

SMILES:

s1cc(S(=O)(=O)N2CCc3c(C2)cccc3)cc1C(=O)Nc1cccnc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.3228 kcal/mol

Physical Properties
Molecular Weight: 399.495 g/mol	logS: -3.76873	SlogP: 3.40877	Reactive groups: 0

Topological Properties
Globularity: 0.0409189	Sterimol/B1: 3.27093	Sterimol/B2: 3.44989	Sterimol/B3: 4.83324
Sterimol/B4: 7.10897	Sterimol/L: 19.3726

Surface and Volume Properties
Accessible surface: 631.928	Positive charged surface: 349.291	Negative charged surface: 282.637	Volume: 348.375
Hydrophobic surface: 518.201	Hydrophilic surface: 113.727

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.