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CHEMSTAR-ZINC04556391

MMsINC code: MMs01119526

Type: Ionized
Formula: C₁₈H₁₄N₃O₆S-

SMILES:

S1C2N(C(=O)C2NC(=O)c2ccc(cc2)C#N)C(C(=O)[O-])=C(C1)COC(=O)C

InChI:

InChI=1/C18H15N3O6S/c1-9(22)27-7-12-8-28-17-13(16(24)21(17)14(12)18(25)26)20-15(23)11-4-2-10(6-19)3-5-11/h2-5,13,17H,7-8H2,1H3,(H,20,23)(H,25,26)/p-1/t13-,17+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.3005 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 400.391 g/mol	logS: -4.37159	SlogP: -0.861116	Reactive groups: 0

Topological Properties
Globularity: 0.0505775	Sterimol/B1: 2.05101	Sterimol/B2: 3.70668	Sterimol/B3: 5.28242
Sterimol/B4: 7.95054	Sterimol/L: 19.8423

Surface and Volume Properties
Accessible surface: 645.133	Positive charged surface: 281.327	Negative charged surface: 335.794	Volume: 342.75
Hydrophobic surface: 311.364	Hydrophilic surface: 333.769

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 2	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

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Parent related molecule:

MMs01119525
CHEMSTAR-ZINC04556391