MMsINC Database Search


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MMsINC code: MMs01345427

Type: Neutral
Formula: C₂₃H₁₉N₃O₂S

SMILES:

s1cccc1C(NNC(=O)c1ccc(cc1)COc1c2ncccc2ccc1)=C

InChI:

InChI=1/C23H19N3O2S/c1-16(21-8-4-14-29-21)25-26-23(27)19-11-9-17(10-12-19)15-28-20-7-2-5-18-6-3-13-24-22(18)20/h2-14,25H,1,15H2,(H,26,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=137.678 kcal/mol

Physical Properties
Molecular Weight: 401.49 g/mol	logS: -5.77147	SlogP: 5.047	Reactive groups: 1

Topological Properties
Globularity: 0.0407715	Sterimol/B1: 2.21828	Sterimol/B2: 4.5041	Sterimol/B3: 4.72594
Sterimol/B4: 5.83493	Sterimol/L: 22.3045

Surface and Volume Properties
Accessible surface: 702.717	Positive charged surface: 351.646	Negative charged surface: 345.67	Volume: 382.125
Hydrophobic surface: 585.784	Hydrophilic surface: 116.933

Pharmacophoric Properties
Hydrogen bond donors: 2	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: 1

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Ions/Tautomers related molecules: no related molecules available.