MMsINC Database Search


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MMsINC code: MMs01463082

Type: Neutral
Formula: C₁₅H₁₆N₄O₂S

SMILES:

S(CC(=O)Nc1ccc(cc1)C(=O)N(C)C)c1ncccn1

InChI:

InChI=1/C15H16N4O2S/c1-19(2)14(21)11-4-6-12(7-5-11)18-13(20)10-22-15-16-8-3-9-17-15/h3-9H,10H2,1-2H3,(H,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.8211 kcal/mol

Physical Properties
Molecular Weight: 316.385 g/mol	logS: -3.94745	SlogP: 1.9092	Reactive groups: 0

Topological Properties
Globularity: 0.0194284	Sterimol/B1: 2.91044	Sterimol/B2: 3.02115	Sterimol/B3: 3.42909
Sterimol/B4: 5.25483	Sterimol/L: 19.5567

Surface and Volume Properties
Accessible surface: 568.836	Positive charged surface: 403.43	Negative charged surface: 165.406	Volume: 290.25
Hydrophobic surface: 425.558	Hydrophilic surface: 143.278

Pharmacophoric Properties
Hydrogen bond donors: 1	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.