MMsINC Database Search


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MMsINC code: MMs01604871

Type: Neutral
Formula: C₁₅H₁₇N₃OS

SMILES:

S(CC(=O)NC1CC1)c1ncc(n1C)-c1ccccc1

InChI:

InChI=1/C15H17N3OS/c1-18-13(11-5-3-2-4-6-11)9-16-15(18)20-10-14(19)17-12-7-8-12/h2-6,9,12H,7-8,10H2,1H3,(H,17,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.1141 kcal/mol

Physical Properties
Molecular Weight: 287.387 g/mol	logS: -4.62638	SlogP: 2.817	Reactive groups: 0

Topological Properties
Globularity: 0.0139489	Sterimol/B1: 2.03019	Sterimol/B2: 2.40791	Sterimol/B3: 3.36698
Sterimol/B4: 6.07736	Sterimol/L: 18.8571

Surface and Volume Properties
Accessible surface: 549.29	Positive charged surface: 358.354	Negative charged surface: 190.937	Volume: 281
Hydrophobic surface: 404.859	Hydrophilic surface: 144.431

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.