MMsINC Database Search


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MMsINC code: MMs01839167

Type: Neutral
Formula: C₂₀H₁₈N₂O₃S

SMILES:

S(=O)(=O)(NCCN1Cc2c(cccc2)C1=O)c1cc2c(cc1)cccc2

InChI:

InChI=1/C20H18N2O3S/c23-20-19-8-4-3-7-17(19)14-22(20)12-11-21-26(24,25)18-10-9-15-5-1-2-6-16(15)13-18/h1-10,13,21H,11-12,14H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.5447 kcal/mol

Physical Properties
Molecular Weight: 366.441 g/mol	logS: -5.05762	SlogP: 3.0405	Reactive groups: 0

Topological Properties
Globularity: 0.0785751	Sterimol/B1: 2.4376	Sterimol/B2: 3.81646	Sterimol/B3: 3.9555
Sterimol/B4: 8.1109	Sterimol/L: 17.2299

Surface and Volume Properties
Accessible surface: 621.568	Positive charged surface: 327.996	Negative charged surface: 282.501	Volume: 335.375
Hydrophobic surface: 496.814	Hydrophilic surface: 124.754

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.