MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs02798762

Type: Neutral
Formula: C₁₅H₁₇N₃O₂S

SMILES:

s1cccc1C(=O)Nc1ncc(NC(=O)C(C)C)c(c1)C

InChI:

InChI=1/C15H17N3O2S/c1-9(2)14(19)17-11-8-16-13(7-10(11)3)18-15(20)12-5-4-6-21-12/h4-9H,1-3H3,(H,17,19)(H,16,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.6961 kcal/mol

Physical Properties
Molecular Weight: 303.386 g/mol	logS: -2.98812	SlogP: 3.29832	Reactive groups: 0

Topological Properties
Globularity: 0.0258396	Sterimol/B1: 2.17943	Sterimol/B2: 3.1506	Sterimol/B3: 3.50269
Sterimol/B4: 7.36734	Sterimol/L: 17.7738

Surface and Volume Properties
Accessible surface: 556.869	Positive charged surface: 323.873	Negative charged surface: 232.995	Volume: 284.625
Hydrophobic surface: 432.216	Hydrophilic surface: 124.653

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.