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MMsINC code: MMs00210427

Type: Neutral
Formula: C₁₈H₁₇N₃O₅S

SMILES:

S(=O)(=O)(N)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,(H,20,22)(H2,19,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.6069 kcal/mol

Physical Properties
Molecular Weight: 387.416 g/mol	logS: -4.16328	SlogP: 0.28887	Reactive groups: 0

Topological Properties
Globularity: 0.0532052	Sterimol/B1: 2.61453	Sterimol/B2: 3.30325	Sterimol/B3: 4.69223
Sterimol/B4: 5.65073	Sterimol/L: 20.5223

Surface and Volume Properties
Accessible surface: 645.508	Positive charged surface: 345.357	Negative charged surface: 300.151	Volume: 335.125
Hydrophobic surface: 387.406	Hydrophilic surface: 258.102

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	Acid groups: 0	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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Ions/Tautomers related molecules

MMs00210428
ASINEX-ZINC00892889