MMsINC Database Search


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MMsINC code: MMs02659040

Type: Neutral
Formula: C₁₇H₁₇N₃O₂S

SMILES:

S(CC=1C(C)=C(C#N)C(=O)NC=1C)CC(=O)Nc1ccccc1

InChI:

InChI=1/C17H17N3O2S/c1-11-14(8-18)17(22)19-12(2)15(11)9-23-10-16(21)20-13-6-4-3-5-7-13/h3-7H,9-10H2,1-2H3,(H,19,22)(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.7019 kcal/mol

Physical Properties
Molecular Weight: 327.408 g/mol	logS: -4.71176	SlogP: 2.60218	Reactive groups: 0

Topological Properties
Globularity: 0.0562832	Sterimol/B1: 2.37767	Sterimol/B2: 3.62866	Sterimol/B3: 4.52293
Sterimol/B4: 6.75599	Sterimol/L: 17.6339

Surface and Volume Properties
Accessible surface: 585.279	Positive charged surface: 327.501	Negative charged surface: 257.778	Volume: 308
Hydrophobic surface: 381.043	Hydrophilic surface: 204.236

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.