MMsINC Database Search


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MMsINC code: MMs00179179

Type: Neutral
Formula: C₂₄H₂₆N₂O₃S

SMILES:

S(=O)(=O)(N(Cc1ccc(cc1)C(=O)Nc1ccccc1C)c1cc(C)c(cc1)C)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=124.134 kcal/mol

Physical Properties
Molecular Weight: 422.549 g/mol	logS: -6.14464	SlogP: 5.09676	Reactive groups: 0

Topological Properties
Globularity: 0.0896709	Sterimol/B1: 2.95232	Sterimol/B2: 4.16488	Sterimol/B3: 4.28352
Sterimol/B4: 8.67565	Sterimol/L: 17.7273

Surface and Volume Properties
Accessible surface: 692.608	Positive charged surface: 379.683	Negative charged surface: 312.925	Volume: 405.5
Hydrophobic surface: 594.903	Hydrophilic surface: 97.705

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.