MMsINC Database Search


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MMsINC code: MMs02071070

Type: Neutral
Formula: C₁₉H₂₀N₄O₂S₂

SMILES:

s1c(ccc1S(=O)(=O)Nc1cc(ccc1)-c1nnc(N2CCCC2)cc1)C

InChI:

InChI=1/C19H20N4O2S2/c1-14-7-10-19(26-14)27(24,25)22-16-6-4-5-15(13-16)17-8-9-18(21-20-17)23-11-2-3-12-23/h4-10,13,22H,2-3,11-12H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=135.398 kcal/mol

Physical Properties
Molecular Weight: 400.527 g/mol	logS: -5.24603	SlogP: 3.91452	Reactive groups: 0

Topological Properties
Globularity: 0.11785	Sterimol/B1: 2.30098	Sterimol/B2: 2.32047	Sterimol/B3: 6.45471
Sterimol/B4: 8.66306	Sterimol/L: 16.2673

Surface and Volume Properties
Accessible surface: 646.2	Positive charged surface: 372.485	Negative charged surface: 269.427	Volume: 357.5
Hydrophobic surface: 508.155	Hydrophilic surface: 138.045

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.