MMsINC Database Search


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MMsINC code: MMs01835846

Type: Neutral
Formula: C₁₈H₁₈N₄O₂S

SMILES:

S=C1N(C)C(=O)C(=Cc2cc(n(c2C)-c2ncccc2)C)C(=O)N1C

InChI:

InChI=1/C18H18N4O2S/c1-11-9-13(12(2)22(11)15-7-5-6-8-19-15)10-14-16(23)20(3)18(25)21(4)17(14)24/h5-10H,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.439 kcal/mol

Physical Properties
Molecular Weight: 354.434 g/mol	logS: -3.69339	SlogP: 2.08784	Reactive groups: 0

Topological Properties
Globularity: 0.0542893	Sterimol/B1: 2.42885	Sterimol/B2: 2.45528	Sterimol/B3: 4.84338
Sterimol/B4: 6.79733	Sterimol/L: 17.1827

Surface and Volume Properties
Accessible surface: 583.955	Positive charged surface: 380.968	Negative charged surface: 202.987	Volume: 330.375
Hydrophobic surface: 456.988	Hydrophilic surface: 126.967

Pharmacophoric Properties
Hydrogen bond donors: 0	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.