MMsINC Database Search


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MMsINC code: MMs01078673

Type: Ionized
Formula: C₁₃H₁₀NO₅S-

SMILES:

S1\C(=C\c2ccc(OC)cc2)\C(=O)N(CC(=O)[O-])C1=O

InChI:

InChI=1/C13H11NO5S/c1-19-9-4-2-8(3-5-9)6-10-12(17)14(7-11(15)16)13(18)20-10/h2-6H,7H2,1H3,(H,15,16)/p-1/b10-6+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.1959 kcal/mol

Physical Properties
Molecular Weight: 292.291 g/mol	logS: -3.29134	SlogP: 0.4814	Reactive groups: 0

Topological Properties
Globularity: 0.0658436	Sterimol/B1: 3.09499	Sterimol/B2: 3.23603	Sterimol/B3: 3.49827
Sterimol/B4: 6.12884	Sterimol/L: 14.4924

Surface and Volume Properties
Accessible surface: 495.143	Positive charged surface: 263.636	Negative charged surface: 231.506	Volume: 247
Hydrophobic surface: 287.916	Hydrophilic surface: 207.227

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 2	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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Parent related molecule:

MMs01078672
CHEMSTAR-ZINC01469710