MMsINC Database Search


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MMsINC code: MMs00863561

Type: Neutral
Formula: C₂₄H₂₆N₂O₃S

SMILES:

S(=O)(=O)(N(CC(=O)NCc1ccccc1C)c1cccc(C)c1C)c1ccccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.0483 kcal/mol

Physical Properties
Molecular Weight: 422.549 g/mol	logS: -6.17108	SlogP: 4.38996	Reactive groups: 0

Topological Properties
Globularity: 0.132404	Sterimol/B1: 2.86801	Sterimol/B2: 3.6049	Sterimol/B3: 5.86888
Sterimol/B4: 9.81752	Sterimol/L: 16.9732

Surface and Volume Properties
Accessible surface: 671.087	Positive charged surface: 388.422	Negative charged surface: 282.665	Volume: 409.5
Hydrophobic surface: 601.407	Hydrophilic surface: 69.68

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.