MMsINC Database Search


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MMsINC code: MMs01711316

Type: Neutral
Formula: C₂₀H₂₂N₄O₂S

SMILES:

S(=O)(=O)(N\N=C\c1c(n(nc1C)-c1ccccc1)C)c1cc(ccc1C)C

InChI:

InChI=1/C20H22N4O2S/c1-14-10-11-15(2)20(12-14)27(25,26)23-21-13-19-16(3)22-24(17(19)4)18-8-6-5-7-9-18/h5-13,23H,1-4H3/b21-13+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=124.974 kcal/mol

Physical Properties
Molecular Weight: 382.488 g/mol	logS: -4.92772	SlogP: 3.41838	Reactive groups: 0

Topological Properties
Globularity: 0.0792998	Sterimol/B1: 2.06591	Sterimol/B2: 4.09364	Sterimol/B3: 4.86346
Sterimol/B4: 7.86582	Sterimol/L: 16.9709

Surface and Volume Properties
Accessible surface: 639.18	Positive charged surface: 349.893	Negative charged surface: 289.287	Volume: 365.375
Hydrophobic surface: 526.77	Hydrophilic surface: 112.41

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.