MMsINC Database Search


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MMsINC code: MMs00236529

Type: Neutral
Formula: C₂₂H₂₃N₃O₂S

SMILES:

S(CC(=O)N1CCCC1)C1=Nc2c(cccc2)C(=O)N1c1cc(ccc1C)C

InChI:

InChI=1/C22H23N3O2S/c1-15-9-10-16(2)19(13-15)25-21(27)17-7-3-4-8-18(17)23-22(25)28-14-20(26)24-11-5-6-12-24/h3-4,7-10,13H,5-6,11-12,14H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.0244 kcal/mol

Physical Properties
Molecular Weight: 393.511 g/mol	logS: -6.21051	SlogP: 4.30694	Reactive groups: 0

Topological Properties
Globularity: 0.110854	Sterimol/B1: 2.29872	Sterimol/B2: 2.54935	Sterimol/B3: 7.00569
Sterimol/B4: 11.2945	Sterimol/L: 15.3638

Surface and Volume Properties
Accessible surface: 666.409	Positive charged surface: 428.788	Negative charged surface: 237.621	Volume: 378.625
Hydrophobic surface: 586.288	Hydrophilic surface: 80.121

Pharmacophoric Properties
Hydrogen bond donors: 0	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.