MMsINC Database Search


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MMsINC code: MMs00504086

Type: Neutral
Formula: C₂₀H₁₆N₂OS

SMILES:

S=C(NC1c2c(Oc3c1cccc3)cccc2)Nc1ccccc1

InChI:

InChI=1/C20H16N2OS/c24-20(21-14-8-2-1-3-9-14)22-19-15-10-4-6-12-17(15)23-18-13-7-5-11-16(18)19/h1-13,19H,(H2,21,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.924 kcal/mol

Physical Properties
Molecular Weight: 332.427 g/mol	logS: -6.72958	SlogP: 4.9638	Reactive groups: 0

Topological Properties
Globularity: 0.0662648	Sterimol/B1: 3.54322	Sterimol/B2: 3.6699	Sterimol/B3: 5.85144
Sterimol/B4: 6.23861	Sterimol/L: 15.2055

Surface and Volume Properties
Accessible surface: 574.868	Positive charged surface: 302.757	Negative charged surface: 272.111	Volume: 317.25
Hydrophobic surface: 503.28	Hydrophilic surface: 71.588

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	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.