MMsINC Database Search


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MMsINC code: MMs01058161

Type: Neutral
Formula: C₁₈H₁₉N₃O₂S

SMILES:

S(=O)(=O)(Nc1ncccc1C)c1cc2c3CCCCc3[nH]c2cc1

InChI:

InChI=1/C18H19N3O2S/c1-12-5-4-10-19-18(12)21-24(22,23)13-8-9-17-15(11-13)14-6-2-3-7-16(14)20-17/h4-5,8-11,20H,2-3,6-7H2,1H3,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=28.5393 kcal/mol

Physical Properties
Molecular Weight: 341.435 g/mol	logS: -3.63902	SlogP: 3.55086	Reactive groups: 0

Topological Properties
Globularity: 0.095728	Sterimol/B1: 2.46164	Sterimol/B2: 5.20437	Sterimol/B3: 5.64275
Sterimol/B4: 5.64679	Sterimol/L: 15.0736

Surface and Volume Properties
Accessible surface: 554.941	Positive charged surface: 348.197	Negative charged surface: 202.339	Volume: 312
Hydrophobic surface: 442.871	Hydrophilic surface: 112.07

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

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Ions/Tautomers related molecules: no related molecules available.