MMsINC Database Search


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MMsINC code: MMs01681099

Type: Neutral
Formula: C₂₀H₁₂N₂OS

SMILES:

s1c2ncccc2c(O)c1-c1nc2c(c3c1cccc3)cccc2

InChI:

InChI=1/C20H12N2OS/c23-18-15-9-5-11-21-20(15)24-19(18)17-14-8-2-1-6-12(14)13-7-3-4-10-16(13)22-17/h1-11,23H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.252 kcal/mol

Physical Properties
Molecular Weight: 328.395 g/mol	logS: -6.86012	SlogP: 5.3703	Reactive groups: 0

Topological Properties
Globularity: 0.0251025	Sterimol/B1: 2.56625	Sterimol/B2: 2.71935	Sterimol/B3: 3.85965
Sterimol/B4: 8.73056	Sterimol/L: 15.8966

Surface and Volume Properties
Accessible surface: 541.38	Positive charged surface: 275.781	Negative charged surface: 243.049	Volume: 301.625
Hydrophobic surface: 461.071	Hydrophilic surface: 80.309

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: 1	Oprea's lead like rule: 0

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Ions/Tautomers related molecules: no related molecules available.