MMsINC Database Search


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MMsINC code: MMs02122242

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-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.6552 kcal/mol

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

Topological Properties
Globularity: 0.0941171	Sterimol/B1: 3.47852	Sterimol/B2: 3.82155	Sterimol/B3: 4.53675
Sterimol/B4: 6.65005	Sterimol/L: 15.0916

Surface and Volume Properties
Accessible surface: 527.347	Positive charged surface: 282.803	Negative charged surface: 244.545	Volume: 290.125
Hydrophobic surface: 356.087	Hydrophilic surface: 171.26

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.