MMsINC Database Search


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MMsINC code: MMs02041243

Type: Neutral
Formula: C₂₃H₂₅N₃O₃S

SMILES:

S(=O)(=O)(N1CCN(CC1)c1ccccc1)CCNC(=O)c1cc2c(cc1)cccc2

InChI:

InChI=1/C23H25N3O3S/c27-23(21-11-10-19-6-4-5-7-20(19)18-21)24-12-17-30(28,29)26-15-13-25(14-16-26)22-8-2-1-3-9-22/h1-11,18H,12-17H2,(H,24,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=139.179 kcal/mol

Physical Properties
Molecular Weight: 423.537 g/mol	logS: -5.16352	SlogP: 2.7216	Reactive groups: 0

Topological Properties
Globularity: 0.037687	Sterimol/B1: 2.49293	Sterimol/B2: 3.52062	Sterimol/B3: 3.65932
Sterimol/B4: 9.31524	Sterimol/L: 20.1998

Surface and Volume Properties
Accessible surface: 703.694	Positive charged surface: 408.774	Negative charged surface: 284.67	Volume: 399
Hydrophobic surface: 593.342	Hydrophilic surface: 110.352

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.