MMsINC Database Search


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MMsINC code: MMs01042652

Type: Neutral
Formula: C₂₂H₂₃N₃O₃S

SMILES:

S(=O)(=O)(N1CCc2c1cccc2)c1cc(n(c1)C)C(=O)Nc1cccc(C)c1C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=117.852 kcal/mol

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

Topological Properties
Globularity: 0.0462554	Sterimol/B1: 3.76935	Sterimol/B2: 4.70232	Sterimol/B3: 5.10849
Sterimol/B4: 5.1646	Sterimol/L: 18.0753

Surface and Volume Properties
Accessible surface: 658.605	Positive charged surface: 385.251	Negative charged surface: 273.354	Volume: 381.75
Hydrophobic surface: 556.895	Hydrophilic surface: 101.71

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.