MMsINC Database Search


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MMsINC code: MMs02112464

Type: Neutral
Formula: C₁₇H₁₄N₂O₂S

SMILES:

S(=O)(c1ccccc1C(=O)NCC=C)c1ccccc1C#N

InChI:

InChI=1/C17H14N2O2S/c1-2-11-19-17(20)14-8-4-6-10-16(14)22(21)15-9-5-3-7-13(15)12-18/h2-10H,1,11H2,(H,19,20)/t22-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.8018 kcal/mol

Physical Properties
Molecular Weight: 310.377 g/mol	logS: -4.4922	SlogP: 2.64078	Reactive groups: 0

Topological Properties
Globularity: 0.10143	Sterimol/B1: 2.94936	Sterimol/B2: 4.01112	Sterimol/B3: 4.21289
Sterimol/B4: 7.17455	Sterimol/L: 14.7497

Surface and Volume Properties
Accessible surface: 527.267	Positive charged surface: 296.197	Negative charged surface: 231.07	Volume: 289
Hydrophobic surface: 357.69	Hydrophilic surface: 169.577

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.