MMsINC Database Search


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MMsINC code: MMs00078435

Type: Neutral
Formula: C₁₈H₁₆N₂O₂S

SMILES:

S(Cc1ccccc1)C=1NC(=O)CC(C=1C#N)c1oc(cc1)C

InChI:

InChI=1/C18H16N2O2S/c1-12-7-8-16(22-12)14-9-17(21)20-18(15(14)10-19)23-11-13-5-3-2-4-6-13/h2-8,14H,9,11H2,1H3,(H,20,21)/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.2451 kcal/mol

Physical Properties
Molecular Weight: 324.404 g/mol	logS: -5.33683	SlogP: 4.1265	Reactive groups: 0

Topological Properties
Globularity: 0.0709756	Sterimol/B1: 2.4032	Sterimol/B2: 2.64553	Sterimol/B3: 4.76756
Sterimol/B4: 7.62425	Sterimol/L: 17.2115

Surface and Volume Properties
Accessible surface: 583.172	Positive charged surface: 314.691	Negative charged surface: 268.481	Volume: 306.375
Hydrophobic surface: 431.014	Hydrophilic surface: 152.158

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.