MMsINC Database Search


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MMsINC code: MMs02056871

Type: Neutral
Formula: C₁₇H₁₇NO₄S₂

SMILES:

s1cccc1S(=O)(=O)N1CCC2(Oc3c(cccc3)C(=O)C2)CC1

InChI:

InChI=1/C17H17NO4S2/c19-14-12-17(22-15-5-2-1-4-13(14)15)7-9-18(10-8-17)24(20,21)16-6-3-11-23-16/h1-6,11H,7-10,12H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.7792 kcal/mol

Physical Properties
Molecular Weight: 363.458 g/mol	logS: -3.99622	SlogP: 2.9368	Reactive groups: 0

Topological Properties
Globularity: 0.127144	Sterimol/B1: 3.53799	Sterimol/B2: 4.65291	Sterimol/B3: 4.82037
Sterimol/B4: 5.03755	Sterimol/L: 15.3009

Surface and Volume Properties
Accessible surface: 540.248	Positive charged surface: 275.65	Negative charged surface: 264.598	Volume: 311.875
Hydrophobic surface: 441.922	Hydrophilic surface: 98.326

Pharmacophoric Properties
Hydrogen bond donors: 0	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.