MMsINC Database Search


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MMsINC code: MMs01669833

Type: Neutral
Formula: C₂₁H₂₆N₂O₄S

SMILES:

S(=O)(=O)(N(CC(=O)Nc1ccc(cc1)CCCC)C)c1ccc(cc1)C(=O)C

InChI:

InChI=1/C21H26N2O4S/c1-4-5-6-17-7-11-19(12-8-17)22-21(25)15-23(3)28(26,27)20-13-9-18(10-14-20)16(2)24/h7-14H,4-6,15H2,1-3H3,(H,22,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.4252 kcal/mol

Physical Properties
Molecular Weight: 402.515 g/mol	logS: -5.62672	SlogP: 3.49097	Reactive groups: 0

Topological Properties
Globularity: 0.0893492	Sterimol/B1: 3.71689	Sterimol/B2: 3.91079	Sterimol/B3: 5.40951
Sterimol/B4: 6.40295	Sterimol/L: 16.7839

Surface and Volume Properties
Accessible surface: 672.02	Positive charged surface: 426.417	Negative charged surface: 245.603	Volume: 386.25
Hydrophobic surface: 519.671	Hydrophilic surface: 152.349

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.