MMsINC Database Search


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MMsINC code: MMs01392490

Type: Neutral
Formula: C₂₄H₂₆N₂O₃S

SMILES:

S(=O)(=O)(N(C)c1ccccc1)c1cc(ccc1)C(=O)Nc1ccccc1C(CC)C

InChI:

InChI=1/C24H26N2O3S/c1-4-18(2)22-15-8-9-16-23(22)25-24(27)19-11-10-14-21(17-19)30(28,29)26(3)20-12-6-5-7-13-20/h5-18H,4H2,1-3H3,(H,25,27)/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.887 kcal/mol

Physical Properties
Molecular Weight: 422.549 g/mol	logS: -6.79842	SlogP: 5.2775	Reactive groups: 0

Topological Properties
Globularity: 0.0695327	Sterimol/B1: 1.969	Sterimol/B2: 3.41821	Sterimol/B3: 4.52327
Sterimol/B4: 8.97482	Sterimol/L: 18.2276

Surface and Volume Properties
Accessible surface: 699.379	Positive charged surface: 406.594	Negative charged surface: 292.785	Volume: 406.5
Hydrophobic surface: 579.503	Hydrophilic surface: 119.876

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.