MMsINC Database Search


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MMsINC code: MMs02478175

Type: Neutral
Formula: C₁₈H₁₂N₂OS

SMILES:

S=C(Nc1cc2oc3c(c2cc1)cccc3)c1cccnc1

InChI:

InChI=1/C18H12N2OS/c22-18(12-4-3-9-19-11-12)20-13-7-8-15-14-5-1-2-6-16(14)21-17(15)10-13/h1-11H,(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.412 kcal/mol

Physical Properties
Molecular Weight: 304.373 g/mol	logS: -6.6237	SlogP: 4.7686	Reactive groups: 0

Topological Properties
Globularity: 0.0297674	Sterimol/B1: 3.23578	Sterimol/B2: 3.65232	Sterimol/B3: 4.03519
Sterimol/B4: 4.567	Sterimol/L: 17.8585

Surface and Volume Properties
Accessible surface: 527.166	Positive charged surface: 290.399	Negative charged surface: 225.051	Volume: 285.125
Hydrophobic surface: 436.583	Hydrophilic surface: 90.583

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.