MMsINC Database Search


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MMsINC code: MMs01042727

Type: Neutral
Formula: C₂₂H₂₃N₃O₃S

SMILES:

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

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.253 kcal/mol

Physical Properties
Molecular Weight: 409.51 g/mol	logS: -4.71415	SlogP: 4.00481	Reactive groups: 0

Topological Properties
Globularity: 0.0462768	Sterimol/B1: 2.27305	Sterimol/B2: 3.48086	Sterimol/B3: 4.96406
Sterimol/B4: 8.665	Sterimol/L: 18.2584

Surface and Volume Properties
Accessible surface: 679.624	Positive charged surface: 408.335	Negative charged surface: 271.29	Volume: 381
Hydrophobic surface: 577.327	Hydrophilic surface: 102.297

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.