MMsINC Database Search


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MMsINC code: MMs02279629

Type: Neutral
Formula: C₁₇H₁₃N₃O₅S₂

SMILES:

S(=O)(=O)(N)c1ccc(NC(=S)N\C=C\2/C(=O)c3c(OC/2=O)cccc3)cc1

InChI:

InChI=1/C17H13N3O5S2/c18-27(23,24)11-7-5-10(6-8-11)20-17(26)19-9-13-15(21)12-3-1-2-4-14(12)25-16(13)22/h1-9H,(H2,18,23,24)(H2,19,20,26)/b13-9-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.42 kcal/mol

Physical Properties
Molecular Weight: 403.439 g/mol	logS: -6.15959	SlogP: 1.3062	Reactive groups: 1

Topological Properties
Globularity: 0.0231237	Sterimol/B1: 2.80362	Sterimol/B2: 2.96357	Sterimol/B3: 3.56932
Sterimol/B4: 5.05182	Sterimol/L: 20.4951

Surface and Volume Properties
Accessible surface: 620.487	Positive charged surface: 286.677	Negative charged surface: 333.81	Volume: 326.5
Hydrophobic surface: 313.465	Hydrophilic surface: 307.022

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs02279630
NCID-ZINC01636098