MMsINC Database Search


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MMsINC code: MMs00267360

Type: Neutral
Formula: C₁₇H₁₅N₃O₅S₂

SMILES:

S1\C(=C\2/c3c(N(CC(=O)N)C/2=O)cccc3)\C(=O)N(CCCC(O)=O)C1=S

InChI:

InChI=1/C17H15N3O5S2/c18-11(21)8-20-10-5-2-1-4-9(10)13(15(20)24)14-16(25)19(17(26)27-14)7-3-6-12(22)23/h1-2,4-5H,3,6-8H2,(H2,18,21)(H,22,23)/b14-13-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.6933 kcal/mol

Physical Properties
Molecular Weight: 405.455 g/mol	logS: -4.85057	SlogP: 0.9547	Reactive groups: 0

Topological Properties
Globularity: 0.0348122	Sterimol/B1: 2.55536	Sterimol/B2: 2.87407	Sterimol/B3: 4.01633
Sterimol/B4: 9.34451	Sterimol/L: 18.4113

Surface and Volume Properties
Accessible surface: 610.392	Positive charged surface: 321.868	Negative charged surface: 288.524	Volume: 337
Hydrophobic surface: 253.791	Hydrophilic surface: 356.601

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 6	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

MMs00267361
ASINEX-ZINC02278575