MMsINC Database Search


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MMsINC code: MMs01298737

Type: Ionized
Formula: C₁₂H₁₃N₂O₄S-

SMILES:

S(=O)([O-])(=[NH])c1ccc(cc1)CCN1C(=O)CCC1=O

InChI:

InChI=1/C12H13N2O4S/c13-19(17,18)10-3-1-9(2-4-10)7-8-14-11(15)5-6-12(14)16/h1-4H,5-8H2,(H-,13,17,18)/q-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=13.9632 kcal/mol

Physical Properties
Molecular Weight: 281.312 g/mol	logS: -2.03748	SlogP: 0.34967	Reactive groups: 0

Topological Properties
Globularity: 0.0373104	Sterimol/B1: 2.78275	Sterimol/B2: 2.78968	Sterimol/B3: 3.31634
Sterimol/B4: 5.29365	Sterimol/L: 15.3757

Surface and Volume Properties
Accessible surface: 483.802	Positive charged surface: 238.327	Negative charged surface: 245.475	Volume: 239.625
Hydrophobic surface: 298.022	Hydrophilic surface: 185.78

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 3	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:

Parent related molecule:

MMs01298736
ENAMINE-ZINC03184037