MMsINC Database Search


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MMsINC code: MMs03617144

Type: Neutral
Formula: C₂₃H₂₄N₂O₃S

SMILES:

S(=O)(=O)(Nc1cc(cc(c1)C)C)c1cc(ccc1C)C(=O)Nc1ccccc1C

InChI:

InChI=1/C23H24N2O3S/c1-15-11-16(2)13-20(12-15)25-29(27,28)22-14-19(10-9-18(22)4)23(26)24-21-8-6-5-7-17(21)3/h5-14,25H,1-4H3,(H,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.1317 kcal/mol

Physical Properties
Molecular Weight: 408.522 g/mol	logS: -6.28549	SlogP: 4.97338	Reactive groups: 0

Topological Properties
Globularity: 0.184367	Sterimol/B1: 2.69043	Sterimol/B2: 5.54487	Sterimol/B3: 6.28666
Sterimol/B4: 7.14156	Sterimol/L: 16.0972

Surface and Volume Properties
Accessible surface: 680.798	Positive charged surface: 378.473	Negative charged surface: 302.325	Volume: 389.5
Hydrophobic surface: 581.145	Hydrophilic surface: 99.653

Pharmacophoric Properties
Hydrogen bond donors: 2	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.