MMsINC Database Search


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MMsINC code: MMs02653339

Type: Neutral
Formula: C₁₈H₁₉N₃O₂S

SMILES:

S1CC(N(C(=O)C)C1c1ccccc1)C(=O)NCc1ncccc1

InChI:

InChI=1/C18H19N3O2S/c1-13(22)21-16(12-24-18(21)14-7-3-2-4-8-14)17(23)20-11-15-9-5-6-10-19-15/h2-10,16,18H,11-12H2,1H3,(H,20,23)/t16-,18+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.0787 kcal/mol

Physical Properties
Molecular Weight: 341.435 g/mol	logS: -3.28908	SlogP: 2.7224	Reactive groups: 0

Topological Properties
Globularity: 0.130702	Sterimol/B1: 2.10192	Sterimol/B2: 3.89664	Sterimol/B3: 6.34411
Sterimol/B4: 6.62312	Sterimol/L: 16.3078

Surface and Volume Properties
Accessible surface: 580.61	Positive charged surface: 366.395	Negative charged surface: 214.215	Volume: 322.125
Hydrophobic surface: 473.726	Hydrophilic surface: 106.884

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.