MMsINC Database Search


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MMsINC code: MMs03107702

Type: Neutral
Formula: C₁₈H₁₈N₄O₂S

SMILES:

S(=O)(=O)(Nc1cc(ccc1)-c1cc2c(ncnc2NC2CC2)cc1)C

InChI:

InChI=1/C18H18N4O2S/c1-25(23,24)22-15-4-2-3-12(9-15)13-5-8-17-16(10-13)18(20-11-19-17)21-14-6-7-14/h2-5,8-11,14,22H,6-7H2,1H3,(H,19,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.005 kcal/mol

Physical Properties
Molecular Weight: 354.434 g/mol	logS: -5.05888	SlogP: 3.2426	Reactive groups: 0

Topological Properties
Globularity: 0.042712	Sterimol/B1: 2.13673	Sterimol/B2: 4.61068	Sterimol/B3: 4.61693
Sterimol/B4: 5.88502	Sterimol/L: 17.1766

Surface and Volume Properties
Accessible surface: 599.718	Positive charged surface: 339.59	Negative charged surface: 244.533	Volume: 323.625
Hydrophobic surface: 390.282	Hydrophilic surface: 209.436

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.