MMsINC Database Search


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MMsINC code: MMs01269110

Type: Neutral
Formula: C₁₀H₁₃NO₄S

SMILES:

S(=O)(=O)(NC(C)C)c1cc(ccc1)C(O)=O

InChI:

InChI=1/C10H13NO4S/c1-7(2)11-16(14,15)9-5-3-4-8(6-9)10(12)13/h3-7,11H,1-2H3,(H,12,13)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=6.55641 kcal/mol

Physical Properties
Molecular Weight: 243.283 g/mol	logS: -1.84668	SlogP: 1.0715	Reactive groups: 0

Topological Properties
Globularity: 0.170638	Sterimol/B1: 3.21809	Sterimol/B2: 3.68621	Sterimol/B3: 4.31936
Sterimol/B4: 5.68991	Sterimol/L: 11.8678

Surface and Volume Properties
Accessible surface: 434.131	Positive charged surface: 237.992	Negative charged surface: 196.139	Volume: 211.5
Hydrophobic surface: 218.947	Hydrophilic surface: 215.184

Pharmacophoric Properties
Hydrogen bond donors: 3	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

search links for this molecule:

Ions/Tautomers related molecules

MMs01269111
ENAMINE-ZINC02641093