MMsINC Database Search


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MMsINC code: MMs01334081

Type: Neutral
Formula: C₂₁H₂₂N₂O₄S

SMILES:

S(=O)(=O)(N1CCCCC1)c1ccc(NC(=O)c2oc3c(cccc3)c2C)cc1

InChI:

InChI=1/C21H22N2O4S/c1-15-18-7-3-4-8-19(18)27-20(15)21(24)22-16-9-11-17(12-10-16)28(25,26)23-13-5-2-6-14-23/h3-4,7-12H,2,5-6,13-14H2,1H3,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.6104 kcal/mol

Physical Properties
Molecular Weight: 398.483 g/mol	logS: -5.7813	SlogP: 4.16812	Reactive groups: 0

Topological Properties
Globularity: 0.0412587	Sterimol/B1: 1.98499	Sterimol/B2: 4.08627	Sterimol/B3: 4.11657
Sterimol/B4: 7.09923	Sterimol/L: 20.6403

Surface and Volume Properties
Accessible surface: 655.886	Positive charged surface: 403.724	Negative charged surface: 246.072	Volume: 364.875
Hydrophobic surface: 558.971	Hydrophilic surface: 96.915

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.