MMsINC Database Search


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MMsINC code: MMs01562901

Type: Neutral
Formula: C₁₉H₁₉N₃O₃S₂

SMILES:

S\1c2c(N(C)/C/1=N/C(=O)c1cc(S(=O)(=O)N3CCCC3)ccc1)cccc2

InChI:

InChI=1/C19H19N3O3S2/c1-21-16-9-2-3-10-17(16)26-19(21)20-18(23)14-7-6-8-15(13-14)27(24,25)22-11-4-5-12-22/h2-3,6-10,13H,4-5,11-12H2,1H3/b20-19-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.8652 kcal/mol

Physical Properties
Molecular Weight: 401.511 g/mol	logS: -4.82739	SlogP: 3.2094	Reactive groups: 0

Topological Properties
Globularity: 0.0471697	Sterimol/B1: 3.00586	Sterimol/B2: 3.41447	Sterimol/B3: 5.28017
Sterimol/B4: 6.82709	Sterimol/L: 18.6566

Surface and Volume Properties
Accessible surface: 635.47	Positive charged surface: 386.878	Negative charged surface: 248.591	Volume: 354.25
Hydrophobic surface: 503.253	Hydrophilic surface: 132.217

Pharmacophoric Properties
Hydrogen bond donors: 0	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.