MMsINC Database Search


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MMsINC code: MMs01237734

Type: Ionized
Formula: C₁₄H₁₅N₂O₄S-

SMILES:

S(=O)([O-])(=[NH])c1ccc(cc1)CNC(=O)c1cc(oc1C)C

InChI:

InChI=1/C14H16N2O4S/c1-9-7-13(10(2)20-9)14(17)16-8-11-3-5-12(6-4-11)21(15,18)19/h3-7H,8H2,1-2H3,(H3,15,16,17,18,19)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=16.2949 kcal/mol

Physical Properties
Molecular Weight: 307.35 g/mol	logS: -3.77534	SlogP: 2.06444	Reactive groups: 0

Topological Properties
Globularity: 0.0567577	Sterimol/B1: 2.21604	Sterimol/B2: 3.55798	Sterimol/B3: 3.73563
Sterimol/B4: 7.32694	Sterimol/L: 16.5893

Surface and Volume Properties
Accessible surface: 555.837	Positive charged surface: 274.025	Negative charged surface: 281.812	Volume: 274.25
Hydrophobic surface: 400.378	Hydrophilic surface: 155.459

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	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:

MMs01237733
ENAMINE-ZINC01053973