MMsINC Database Search


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MMsINC code: MMs02009122

Type: Neutral
Formula: C₂₀H₂₀N₄O₂S

SMILES:

S(=O)(=O)(Nc1ccc(Nc2nc(cc(n2)C)C)cc1)\C=C\c1ccccc1

InChI:

InChI=1/C20H20N4O2S/c1-15-14-16(2)22-20(21-15)23-18-8-10-19(11-9-18)24-27(25,26)13-12-17-6-4-3-5-7-17/h3-14,24H,1-2H3,(H,21,22,23)/b13-12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.4576 kcal/mol

Physical Properties
Molecular Weight: 380.472 g/mol	logS: -5.01503	SlogP: 4.24964	Reactive groups: 0

Topological Properties
Globularity: 0.0235553	Sterimol/B1: 3.23442	Sterimol/B2: 3.50687	Sterimol/B3: 3.65694
Sterimol/B4: 7.18741	Sterimol/L: 19.6972

Surface and Volume Properties
Accessible surface: 665.781	Positive charged surface: 382.519	Negative charged surface: 283.263	Volume: 354.875
Hydrophobic surface: 533.372	Hydrophilic surface: 132.409

Pharmacophoric Properties
Hydrogen bond donors: 2	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.