MMsINC Database Search


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MMsINC code: MMs01021307

Type: Neutral
Formula: C₂₂H₁₉N₃OS

SMILES:

S(c1c2c([nH]c1C(=O)NCc1ncccc1)cccc2)c1ccc(cc1)C

InChI:

InChI=1/C22H19N3OS/c1-15-9-11-17(12-10-15)27-21-18-7-2-3-8-19(18)25-20(21)22(26)24-14-16-6-4-5-13-23-16/h2-13,25H,14H2,1H3,(H,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.1549 kcal/mol

Physical Properties
Molecular Weight: 373.48 g/mol	logS: -5.95569	SlogP: 5.21892	Reactive groups: 0

Topological Properties
Globularity: 0.113943	Sterimol/B1: 2.45088	Sterimol/B2: 2.56877	Sterimol/B3: 6.03328
Sterimol/B4: 10.7518	Sterimol/L: 16.3621

Surface and Volume Properties
Accessible surface: 660.161	Positive charged surface: 382.195	Negative charged surface: 275.106	Volume: 360
Hydrophobic surface: 590.632	Hydrophilic surface: 69.529

Pharmacophoric Properties
Hydrogen bond donors: 2	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.