MMsINC Database Search


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MMsINC code: MMs02835222

Type: Neutral
Formula: C₁₈H₁₇NO₃S

SMILES:

S(=O)(=O)(\C(=C\c1ccc(OCC)cc1)\C#N)c1ccc(cc1)C

InChI:

InChI=1/C18H17NO3S/c1-3-22-16-8-6-15(7-9-16)12-18(13-19)23(20,21)17-10-4-14(2)5-11-17/h4-12H,3H2,1-2H3/b18-12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.6833 kcal/mol

Physical Properties
Molecular Weight: 327.404 g/mol	logS: -5.09372	SlogP: 3.7321	Reactive groups: 0

Topological Properties
Globularity: 0.0575845	Sterimol/B1: 2.81257	Sterimol/B2: 3.8451	Sterimol/B3: 4.64704
Sterimol/B4: 6.25658	Sterimol/L: 18.6064

Surface and Volume Properties
Accessible surface: 589.296	Positive charged surface: 315.127	Negative charged surface: 274.169	Volume: 309.125
Hydrophobic surface: 451.901	Hydrophilic surface: 137.395

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.