MMsINC Database Search


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MMsINC code: MMs00507098

Type: Neutral
Formula: C₂₂H₁₉N₃OS

SMILES:

S(CC(=O)c1c2c([nH]c1-c1ccccc1)cccc2)c1nc(cc(n1)C)C

InChI:

InChI=1/C22H19N3OS/c1-14-12-15(2)24-22(23-14)27-13-19(26)20-17-10-6-7-11-18(17)25-21(20)16-8-4-3-5-9-16/h3-12,25H,13H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.2846 kcal/mol

Physical Properties
Molecular Weight: 373.48 g/mol	logS: -7.32199	SlogP: 5.21674	Reactive groups: 0

Topological Properties
Globularity: 0.0204735	Sterimol/B1: 2.93919	Sterimol/B2: 3.01358	Sterimol/B3: 5.2089
Sterimol/B4: 7.68587	Sterimol/L: 17.0456

Surface and Volume Properties
Accessible surface: 637.179	Positive charged surface: 351.086	Negative charged surface: 280.214	Volume: 361.625
Hydrophobic surface: 539.985	Hydrophilic surface: 97.194

Pharmacophoric Properties
Hydrogen bond donors: 1	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.