MMsINC Database Search


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MMsINC code: MMs00421785

Type: Neutral
Formula: C₁₁H₁₃NO₄S

SMILES:

S(=O)(=O)(NCC=C)c1cc2OCCOc2cc1

InChI:

InChI=1/C11H13NO4S/c1-2-5-12-17(13,14)9-3-4-10-11(8-9)16-7-6-15-10/h2-4,8,12H,1,5-7H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=18.8557 kcal/mol

Physical Properties
Molecular Weight: 255.294 g/mol	logS: -1.96869	SlogP: 0.9221	Reactive groups: 0

Topological Properties
Globularity: 0.108901	Sterimol/B1: 2.097	Sterimol/B2: 2.56781	Sterimol/B3: 5.13421
Sterimol/B4: 7.03325	Sterimol/L: 13.3246

Surface and Volume Properties
Accessible surface: 455.324	Positive charged surface: 279.982	Negative charged surface: 175.342	Volume: 223.375
Hydrophobic surface: 294.503	Hydrophilic surface: 160.821

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.