MMsINC Database Search


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MMsINC code: MMs01374950

Type: Neutral
Formula: C₂₀H₁₆N₂O₂S

SMILES:

s1cccc1CN(C(=O)c1nc2c(cc1)cccc2)Cc1occc1

InChI:

InChI=1/C20H16N2O2S/c23-20(19-10-9-15-5-1-2-8-18(15)21-19)22(13-16-6-3-11-24-16)14-17-7-4-12-25-17/h1-12H,13-14H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.683 kcal/mol

Physical Properties
Molecular Weight: 348.426 g/mol	logS: -5.26052	SlogP: 5.2647	Reactive groups: 0

Topological Properties
Globularity: 0.150421	Sterimol/B1: 2.91679	Sterimol/B2: 3.57333	Sterimol/B3: 5.10904
Sterimol/B4: 7.90042	Sterimol/L: 14.8433

Surface and Volume Properties
Accessible surface: 571.954	Positive charged surface: 289.402	Negative charged surface: 277.419	Volume: 327.375
Hydrophobic surface: 526.547	Hydrophilic surface: 45.407

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.