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MMsINC code: MMs00210428

Type: Ionized
Formula: C₁₈H₁₆N₃O₅S-

SMILES:

S(=O)([O-])(=[NH])c1ccc(cc1)CCNC(=O)CN1C(=O)c2c(cccc2)C1=O

InChI:

InChI=1/C18H17N3O5S/c19-27(25,26)13-7-5-12(6-8-13)9-10-20-16(22)11-21-17(23)14-3-1-2-4-15(14)18(21)24/h1-8H,9-11H2,(H3,19,20,22,25,26)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.7648 kcal/mol

Physical Properties
Molecular Weight: 386.408 g/mol	logS: -4.18767	SlogP: 0.61307	Reactive groups: 0

Topological Properties
Globularity: 0.0472246	Sterimol/B1: 2.55364	Sterimol/B2: 3.95269	Sterimol/B3: 4.12361
Sterimol/B4: 5.7566	Sterimol/L: 20.8339

Surface and Volume Properties
Accessible surface: 645.339	Positive charged surface: 321.853	Negative charged surface: 323.486	Volume: 335.75
Hydrophobic surface: 408.745	Hydrophilic surface: 236.594

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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:

MMs00210427
ASINEX-ZINC00892889