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PUBCHEM-ZINC05137999

MMsINC code: MMs03210013

Type: Ionized
Formula: C₁₈H₁₅N₄O₅S-

SMILES:

S(=O)(=O)([O-])c1cc2c(ccc(N)c2)c(O)c1N=Nc1ccc(NC(=O)C)cc1

InChI:

InChI=1/C18H16N4O5S/c1-10(23)20-13-3-5-14(6-4-13)21-22-17-16(28(25,26)27)9-11-8-12(19)2-7-15(11)18(17)24/h2-9,24H,19H2,1H3,(H,20,23)(H,25,26,27)/p-1/b22-21+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.8198 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 399.407 g/mol	logS: -4.84553	SlogP: 3.4055	Reactive groups: 0

Topological Properties
Globularity: 0.00803904	Sterimol/B1: 2.85477	Sterimol/B2: 3.23777	Sterimol/B3: 4.07347
Sterimol/B4: 6.31727	Sterimol/L: 20.4255

Surface and Volume Properties
Accessible surface: 618.113	Positive charged surface: 299.154	Negative charged surface: 308.29	Volume: 336
Hydrophobic surface: 382.103	Hydrophilic surface: 236.01

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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:

MMs03210012
PUBCHEM-ZINC05137999