MMsINC Database Search


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MMsINC code: MMs01063764

Type: Neutral
Formula: C₂₀H₂₀N₂O₃S

SMILES:

S(=O)(=O)(Nc1cc(ccc1)C(=O)C)c1cc2c3CCCCc3[nH]c2cc1

InChI:

InChI=1/C20H20N2O3S/c1-13(23)14-5-4-6-15(11-14)22-26(24,25)16-9-10-20-18(12-16)17-7-2-3-8-19(17)21-20/h4-6,9-12,21-22H,2-3,7-8H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.5975 kcal/mol

Physical Properties
Molecular Weight: 368.457 g/mol	logS: -4.7377	SlogP: 4.05004	Reactive groups: 0

Topological Properties
Globularity: 0.198432	Sterimol/B1: 1.969	Sterimol/B2: 2.96739	Sterimol/B3: 5.78524
Sterimol/B4: 9.77607	Sterimol/L: 13.3786

Surface and Volume Properties
Accessible surface: 592.529	Positive charged surface: 362.982	Negative charged surface: 224.402	Volume: 337.875
Hydrophobic surface: 443.738	Hydrophilic surface: 148.791

Pharmacophoric Properties
Hydrogen bond donors: 2	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.