MMsINC Database Search


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MMsINC code: MMs02834495

Type: Neutral
Formula: C₂₄H₂₆N₂O₃S

SMILES:

S(C1=C(N2CCOCC2)C(=O)N(C1=O)c1ccc(cc1)C(C)C)c1ccc(cc1)C

InChI:

InChI=1/C24H26N2O3S/c1-16(2)18-6-8-19(9-7-18)26-23(27)21(25-12-14-29-15-13-25)22(24(26)28)30-20-10-4-17(3)5-11-20/h4-11,16H,12-15H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=137.509 kcal/mol

Physical Properties
Molecular Weight: 422.549 g/mol	logS: -7.63744	SlogP: 4.32772	Reactive groups: 1

Topological Properties
Globularity: 0.0907023	Sterimol/B1: 2.18908	Sterimol/B2: 2.99198	Sterimol/B3: 5.19689
Sterimol/B4: 12.0305	Sterimol/L: 16.7786

Surface and Volume Properties
Accessible surface: 702.21	Positive charged surface: 462.455	Negative charged surface: 239.755	Volume: 408
Hydrophobic surface: 569.27	Hydrophilic surface: 132.94

Pharmacophoric Properties
Hydrogen bond donors: 0	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.