MMsINC Database Search


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MMsINC code: MMs01230224

Type: Neutral
Formula: C₁₅H₁₄N₂OS

SMILES:

s1cccc1CNC(=O)Cc1c2c([nH]c1)cccc2

InChI:

InChI=1/C15H14N2OS/c18-15(17-10-12-4-3-7-19-12)8-11-9-16-14-6-2-1-5-13(11)14/h1-7,9,16H,8,10H2,(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.5233 kcal/mol

Physical Properties
Molecular Weight: 270.356 g/mol	logS: -3.45695	SlogP: 3.35467	Reactive groups: 0

Topological Properties
Globularity: 0.0379228	Sterimol/B1: 2.55723	Sterimol/B2: 3.06403	Sterimol/B3: 3.44585
Sterimol/B4: 6.85674	Sterimol/L: 16.469

Surface and Volume Properties
Accessible surface: 518.721	Positive charged surface: 280.338	Negative charged surface: 234.773	Volume: 258
Hydrophobic surface: 425.61	Hydrophilic surface: 93.111

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.