MMsINC Database Search


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MMsINC code: MMs01629693

Type: Neutral
Formula: C₂₀H₂₆N₂O₃S

SMILES:

S(=O)(=O)(N(CC)CC)c1cc(NC(=O)Cc2cc(C)c(cc2)C)ccc1

InChI:

InChI=1/C20H26N2O3S/c1-5-22(6-2)26(24,25)19-9-7-8-18(14-19)21-20(23)13-17-11-10-15(3)16(4)12-17/h7-12,14H,5-6,13H2,1-4H3,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.1453 kcal/mol

Physical Properties
Molecular Weight: 374.505 g/mol	logS: -4.93216	SlogP: 3.51511	Reactive groups: 0

Topological Properties
Globularity: 0.0743556	Sterimol/B1: 2.53478	Sterimol/B2: 3.15	Sterimol/B3: 4.91333
Sterimol/B4: 6.55136	Sterimol/L: 18.6868

Surface and Volume Properties
Accessible surface: 657.685	Positive charged surface: 407.463	Negative charged surface: 250.223	Volume: 366.875
Hydrophobic surface: 525.581	Hydrophilic surface: 132.104

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.