MMsINC Database Search


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MMsINC code: MMs01042694

Type: Neutral
Formula: C₂₂H₂₃N₃O₃S

SMILES:

S(=O)(=O)(N1CCc2c1cccc2)c1cc(n(c1)C)C(=O)Nc1cc(ccc1C)C

InChI:

InChI=1/C22H23N3O3S/c1-15-8-9-16(2)19(12-15)23-22(26)21-13-18(14-24(21)3)29(27,28)25-11-10-17-6-4-5-7-20(17)25/h4-9,12-14H,10-11H2,1-3H3,(H,23,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.032 kcal/mol

Physical Properties
Molecular Weight: 409.51 g/mol	logS: -4.4007	SlogP: 4.00481	Reactive groups: 0

Topological Properties
Globularity: 0.0521752	Sterimol/B1: 2.0527	Sterimol/B2: 3.63774	Sterimol/B3: 4.85076
Sterimol/B4: 8.79497	Sterimol/L: 17.0586

Surface and Volume Properties
Accessible surface: 661.85	Positive charged surface: 393.674	Negative charged surface: 268.176	Volume: 379.75
Hydrophobic surface: 560.724	Hydrophilic surface: 101.126

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.