MMsINC Database Search


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MMsINC code: MMs02010478

Type: Neutral
Formula: C₂₁H₁₉N₃O₂S

SMILES:

S(Cc1cccnc1)C1=NCCN1C(=O)COc1cc2c(cc1)cccc2

InChI:

InChI=1/C21H19N3O2S/c25-20(14-26-19-8-7-17-5-1-2-6-18(17)12-19)24-11-10-23-21(24)27-15-16-4-3-9-22-13-16/h1-9,12-13H,10-11,14-15H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.6785 kcal/mol

Physical Properties
Molecular Weight: 377.468 g/mol	logS: -5.56824	SlogP: 4.0116	Reactive groups: 0

Topological Properties
Globularity: 0.0365936	Sterimol/B1: 3.51652	Sterimol/B2: 3.72014	Sterimol/B3: 6.71983
Sterimol/B4: 6.75722	Sterimol/L: 16.3043

Surface and Volume Properties
Accessible surface: 642.989	Positive charged surface: 413.869	Negative charged surface: 218.049	Volume: 355.625
Hydrophobic surface: 550.514	Hydrophilic surface: 92.475

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.