MMsINC Database Search


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MMsINC code: MMs00957916

Type: Neutral
Formula: C₂₁H₂₃N₃O₃S

SMILES:

S(=O)(=O)(N1CCCC1)c1ccc(cc1)C(=O)NCCn1c2c(cccc2)cc1

InChI:

InChI=1/C21H23N3O3S/c25-21(22-12-16-23-15-11-17-5-1-2-6-20(17)23)18-7-9-19(10-8-18)28(26,27)24-13-3-4-14-24/h1-2,5-11,15H,3-4,12-14,16H2,(H,22,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.2909 kcal/mol

Physical Properties
Molecular Weight: 397.499 g/mol	logS: -3.9752	SlogP: 3.1222	Reactive groups: 0

Topological Properties
Globularity: 0.0409572	Sterimol/B1: 3.43271	Sterimol/B2: 3.78947	Sterimol/B3: 4.08776
Sterimol/B4: 5.82738	Sterimol/L: 20.4528

Surface and Volume Properties
Accessible surface: 675.76	Positive charged surface: 400.002	Negative charged surface: 269.915	Volume: 372.5
Hydrophobic surface: 556.92	Hydrophilic surface: 118.84

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.