MMsINC Database Search


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MMsINC code: MMs03107689

Type: Neutral
Formula: C₁₈H₁₈N₄O₂S

SMILES:

S(=O)(=O)(Nc1cc(ccc1)-c1cncnc1NCc1ccccc1)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.3054 kcal/mol

Physical Properties
Molecular Weight: 354.434 g/mol	logS: -4.42772	SlogP: 3.3936	Reactive groups: 0

Topological Properties
Globularity: 0.162956	Sterimol/B1: 2.33157	Sterimol/B2: 3.23594	Sterimol/B3: 6.06577
Sterimol/B4: 9.24735	Sterimol/L: 14.4111

Surface and Volume Properties
Accessible surface: 606.879	Positive charged surface: 369.648	Negative charged surface: 232.942	Volume: 326.5
Hydrophobic surface: 447.62	Hydrophilic surface: 159.259

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.