MMsINC Database Search


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MMsINC code: MMs00986540

Type: Neutral
Formula: C₂₁H₂₃N₃O₃S

SMILES:

S(=O)(=O)(N(CC(=O)NCCc1ccc(cc1)C)C)c1c2ncccc2ccc1

InChI:

InChI=1/C21H23N3O3S/c1-16-8-10-17(11-9-16)12-14-22-20(25)15-24(2)28(26,27)19-7-3-5-18-6-4-13-23-21(18)19/h3-11,13H,12,14-15H2,1-2H3,(H,22,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.2108 kcal/mol

Physical Properties
Molecular Weight: 397.499 g/mol	logS: -4.36284	SlogP: 2.52259	Reactive groups: 0

Topological Properties
Globularity: 0.0865361	Sterimol/B1: 2.58209	Sterimol/B2: 4.73712	Sterimol/B3: 4.75437
Sterimol/B4: 6.00018	Sterimol/L: 17.1324

Surface and Volume Properties
Accessible surface: 621.623	Positive charged surface: 382.246	Negative charged surface: 234.54	Volume: 369.625
Hydrophobic surface: 529.922	Hydrophilic surface: 91.701

Pharmacophoric Properties
Hydrogen bond donors: 1	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.