MMsINC Database Search


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MMsINC code: MMs00413231

Type: Neutral
Formula: C₁₈H₁₈N₄O₂S

SMILES:

S1\C(=N/c2ncccc2)\N(CC)C(=O)C1CC(=O)Nc1ccccc1

InChI:

InChI=1/C18H18N4O2S/c1-2-22-17(24)14(12-16(23)20-13-8-4-3-5-9-13)25-18(22)21-15-10-6-7-11-19-15/h3-11,14H,2,12H2,1H3,(H,20,23)/b21-18-/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.3615 kcal/mol

Physical Properties
Molecular Weight: 354.434 g/mol	logS: -4.41842	SlogP: 3.0618	Reactive groups: 0

Topological Properties
Globularity: 0.0365278	Sterimol/B1: 2.13164	Sterimol/B2: 2.22723	Sterimol/B3: 4.4566
Sterimol/B4: 9.9329	Sterimol/L: 16.3369

Surface and Volume Properties
Accessible surface: 613.806	Positive charged surface: 390.106	Negative charged surface: 223.701	Volume: 327.25
Hydrophobic surface: 490.561	Hydrophilic surface: 123.245

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.