MMsINC Database Search


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MMsINC code: MMs00268146

Type: Neutral
Formula: C₁₈H₁₇N₃O₂S

SMILES:

S(CC=C)C=1NC(=O)C(C#N)C(C=1C#N)c1ccccc1OCC

InChI:

InChI=1/C18H17N3O2S/c1-3-9-24-18-14(11-20)16(13(10-19)17(22)21-18)12-7-5-6-8-15(12)23-4-2/h3,5-8,13,16H,1,4,9H2,2H3,(H,21,22)/t13-,16+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.3846 kcal/mol

Physical Properties
Molecular Weight: 339.419 g/mol	logS: -4.62972	SlogP: 3.09287	Reactive groups: 0

Topological Properties
Globularity: 0.140983	Sterimol/B1: 3.14861	Sterimol/B2: 3.41966	Sterimol/B3: 5.89991
Sterimol/B4: 6.97866	Sterimol/L: 16.7221

Surface and Volume Properties
Accessible surface: 587.82	Positive charged surface: 314.273	Negative charged surface: 273.547	Volume: 318.5
Hydrophobic surface: 313.39	Hydrophilic surface: 274.43

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.