MMsINC Database Search


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MMsINC code: MMs01688881

Type: Neutral
Formula: C₁₆H₂₁NO₄S₂

SMILES:

s1cccc1\C=C\C(=O)N(CC1OCCC1)C1CCS(=O)(=O)C1

InChI:

InChI=1/C16H21NO4S2/c18-16(6-5-15-4-2-9-22-15)17(11-14-3-1-8-21-14)13-7-10-23(19,20)12-13/h2,4-6,9,13-14H,1,3,7-8,10-12H2/b6-5+/t13-,14+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.0205 kcal/mol

Physical Properties
Molecular Weight: 355.479 g/mol	logS: -2.89431	SlogP: 1.956	Reactive groups: 0

Topological Properties
Globularity: 0.101952	Sterimol/B1: 3.25086	Sterimol/B2: 4.00791	Sterimol/B3: 4.57544
Sterimol/B4: 7.50272	Sterimol/L: 15.4896

Surface and Volume Properties
Accessible surface: 577.65	Positive charged surface: 331.779	Negative charged surface: 245.871	Volume: 317
Hydrophobic surface: 486.486	Hydrophilic surface: 91.164

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.