MMsINC Database Search


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MMsINC code: MMs02601069

Type: Neutral
Formula: C₂₀H₁₆N₂O₂S

SMILES:

S1\C(=C\c2c3c([nH]c2)cccc3)\C(=O)N(c2ccc(cc2)CC)C1=O

InChI:

InChI=1/C20H16N2O2S/c1-2-13-7-9-15(10-8-13)22-19(23)18(25-20(22)24)11-14-12-21-17-6-4-3-5-16(14)17/h3-12,21H,2H2,1H3/b18-11-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.3231 kcal/mol

Physical Properties
Molecular Weight: 348.426 g/mol	logS: -6.08757	SlogP: 4.97117	Reactive groups: 0

Topological Properties
Globularity: 0.0199859	Sterimol/B1: 2.5855	Sterimol/B2: 3.77943	Sterimol/B3: 4.38574
Sterimol/B4: 4.44022	Sterimol/L: 20.1697

Surface and Volume Properties
Accessible surface: 599.635	Positive charged surface: 305.135	Negative charged surface: 289.348	Volume: 325.5
Hydrophobic surface: 427.048	Hydrophilic surface: 172.587

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

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Ions/Tautomers related molecules: no related molecules available.