MMsINC Database Search


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MMsINC code: MMs00804498

Type: Neutral
Formula: C₁₈H₁₇N₃O₂S

SMILES:

S(CC(=O)NCc1onc(n1)-c1ccccc1)c1ccc(cc1)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.4856 kcal/mol

Physical Properties
Molecular Weight: 339.419 g/mol	logS: -6.61952	SlogP: 3.71992	Reactive groups: 0

Topological Properties
Globularity: 0.0306327	Sterimol/B1: 2.13287	Sterimol/B2: 3.34328	Sterimol/B3: 4.32712
Sterimol/B4: 7.04799	Sterimol/L: 20.4338

Surface and Volume Properties
Accessible surface: 629.894	Positive charged surface: 342.037	Negative charged surface: 287.858	Volume: 318.5
Hydrophobic surface: 485.151	Hydrophilic surface: 144.743

Pharmacophoric Properties
Hydrogen bond donors: 1	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.