MMsINC Database Search


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MMsINC code: MMs00788643

Type: Neutral
Formula: C₁₈H₁₇N₃O₂S

SMILES:

S(C(C)C=1NC(=O)c2c(N=1)cccc2)CC(=O)Nc1ccccc1

InChI:

InChI=1/C18H17N3O2S/c1-12(24-11-16(22)19-13-7-3-2-4-8-13)17-20-15-10-6-5-9-14(15)18(23)21-17/h2-10,12H,11H2,1H3,(H,19,22)(H,20,21,23)/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.154 kcal/mol

Physical Properties
Molecular Weight: 339.419 g/mol	logS: -5.50697	SlogP: 3.2204	Reactive groups: 0

Topological Properties
Globularity: 0.0245389	Sterimol/B1: 2.16949	Sterimol/B2: 2.4396	Sterimol/B3: 4.12304
Sterimol/B4: 6.60245	Sterimol/L: 19.6057

Surface and Volume Properties
Accessible surface: 601.191	Positive charged surface: 348.274	Negative charged surface: 252.918	Volume: 314.5
Hydrophobic surface: 445.086	Hydrophilic surface: 156.105

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

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.