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MMsINC code: MMs02023334

Type: Ionized
Formula: C₁₈H₁₆N₃O₄S-

SMILES:

S(=O)([O-])(=[NH])c1ccc(cc1)CCNC(=O)C(=O)c1c2c([nH]c1)cccc2

InChI:

InChI=1/C18H17N3O4S/c19-26(24,25)13-7-5-12(6-8-13)9-10-20-18(23)17(22)15-11-21-16-4-2-1-3-14(15)16/h1-8,11H,9-10H2,(H4,19,20,21,22,23,24,25)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.8789 kcal/mol

Physical Properties
Molecular Weight: 370.409 g/mol	logS: -4.23263	SlogP: 1.68107	Reactive groups: 0

Topological Properties
Globularity: 0.0132378	Sterimol/B1: 2.47302	Sterimol/B2: 3.02128	Sterimol/B3: 3.34373
Sterimol/B4: 5.88653	Sterimol/L: 21.1724

Surface and Volume Properties
Accessible surface: 625.4	Positive charged surface: 305.122	Negative charged surface: 314.99	Volume: 328.5
Hydrophobic surface: 399.338	Hydrophilic surface: 226.062

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

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Parent related molecule:

MMs02023333
IFLAB-ZINC04163170