MMsINC Database Search


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MMsINC code: MMs00728933

Type: Neutral
Formula: C₂₀H₁₇NO₃S

SMILES:

S1\C(=C/c2ccc(OCC=C)cc2)\C(=O)N(Cc2ccccc2)C1=O

InChI:

InChI=1/C20H17NO3S/c1-2-12-24-17-10-8-15(9-11-17)13-18-19(22)21(20(23)25-18)14-16-6-4-3-5-7-16/h2-11,13H,1,12,14H2/b18-13-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.4812 kcal/mol

Physical Properties
Molecular Weight: 351.426 g/mol	logS: -5.29918	SlogP: 4.7543	Reactive groups: 0

Topological Properties
Globularity: 0.0458494	Sterimol/B1: 3.22424	Sterimol/B2: 3.91348	Sterimol/B3: 3.99523
Sterimol/B4: 6.20016	Sterimol/L: 19.7098

Surface and Volume Properties
Accessible surface: 606.634	Positive charged surface: 320.002	Negative charged surface: 286.632	Volume: 332
Hydrophobic surface: 437.926	Hydrophilic surface: 168.708

Pharmacophoric Properties
Hydrogen bond donors: 0	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.