MMsINC Database Search


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MMsINC code: MMs01536136

Type: Neutral
Formula: C₁₁H₁₄N₂O₄S

SMILES:

S(=O)(=O)(N1CCNCC1)c1ccc(cc1)C(O)=O

InChI:

InChI=1/C11H14N2O4S/c14-11(15)9-1-3-10(4-2-9)18(16,17)13-7-5-12-6-8-13/h1-4,12H,5-8H2,(H,14,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.8036 kcal/mol

Physical Properties
Molecular Weight: 270.309 g/mol	logS: -1.18362	SlogP: -0.0213	Reactive groups: 0

Topological Properties
Globularity: 0.0917871	Sterimol/B1: 2.42315	Sterimol/B2: 3.41952	Sterimol/B3: 4.02725
Sterimol/B4: 5.03369	Sterimol/L: 13.9017

Surface and Volume Properties
Accessible surface: 452.456	Positive charged surface: 289.792	Negative charged surface: 162.665	Volume: 230.375
Hydrophobic surface: 275.604	Hydrophilic surface: 176.852

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	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.