MMsINC Database Search


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MMsINC code: MMs03965160

Type: Neutral
Formula: C₂₁H₂₆N₂O₄S

SMILES:

S(=O)(=O)(NC(C)c1ccccc1)c1ccc(cc1)CCC(=O)N1CCOCC1

InChI:

InChI=1/C21H26N2O4S/c1-17(19-5-3-2-4-6-19)22-28(25,26)20-10-7-18(8-11-20)9-12-21(24)23-13-15-27-16-14-23/h2-8,10-11,17,22H,9,12-16H2,1H3/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.2902 kcal/mol

Physical Properties
Molecular Weight: 402.515 g/mol	logS: -3.59298	SlogP: 2.61297	Reactive groups: 0

Topological Properties
Globularity: 0.0392602	Sterimol/B1: 2.60011	Sterimol/B2: 2.66701	Sterimol/B3: 4.81483
Sterimol/B4: 6.11708	Sterimol/L: 21.8212

Surface and Volume Properties
Accessible surface: 679.929	Positive charged surface: 434.538	Negative charged surface: 245.391	Volume: 380.75
Hydrophobic surface: 546.112	Hydrophilic surface: 133.817

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.