MMsINC Database Search


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MMsINC code: MMs01908187

Type: Ionized
Formula: C₁₈H₁₅N₂O₅S-

SMILES:

S(=O)([O-])(=[NH])c1ccc(N2C(C(C(=O)C)C(=O)C2=O)c2ccccc2)cc1

InChI:

InChI=1/C18H15N2O5S/c1-11(21)15-16(12-5-3-2-4-6-12)20(18(23)17(15)22)13-7-9-14(10-8-13)26(19,24)25/h2-10,15-16H,1H3,(H-,19,24,25)/q-1/t15-,16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.2453 kcal/mol

Physical Properties
Molecular Weight: 371.393 g/mol	logS: -4.07526	SlogP: 1.6159	Reactive groups: 0

Topological Properties
Globularity: 0.14862	Sterimol/B1: 2.53191	Sterimol/B2: 2.92973	Sterimol/B3: 4.97791
Sterimol/B4: 8.43013	Sterimol/L: 14.9952

Surface and Volume Properties
Accessible surface: 578.824	Positive charged surface: 250.544	Negative charged surface: 328.28	Volume: 320.75
Hydrophobic surface: 371.11	Hydrophilic surface: 207.714

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 3	Basic groups: 0
Chiral centers: 2

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:

MMs01908182
IBS-ZINC04936612