MMsINC Database Search


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MMsINC code: MMs00186427

Type: Neutral
Formula: C₂₃H₂₄N₂O₃S

SMILES:

S(=O)(=O)(N(Cc1ccc(cc1)C(=O)Nc1cc(ccc1C)C)c1ccccc1)C

InChI:

InChI=1/C23H24N2O3S/c1-17-9-10-18(2)22(15-17)24-23(26)20-13-11-19(12-14-20)16-25(29(3,27)28)21-7-5-4-6-8-21/h4-15H,16H2,1-3H3,(H,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.13 kcal/mol

Physical Properties
Molecular Weight: 408.522 g/mol	logS: -5.67072	SlogP: 4.78834	Reactive groups: 0

Topological Properties
Globularity: 0.0622368	Sterimol/B1: 3.28473	Sterimol/B2: 3.76697	Sterimol/B3: 4.38527
Sterimol/B4: 7.41886	Sterimol/L: 17.4651

Surface and Volume Properties
Accessible surface: 665.14	Positive charged surface: 366.318	Negative charged surface: 298.822	Volume: 392.5
Hydrophobic surface: 567.555	Hydrophilic surface: 97.585

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.