MMsINC Database Search


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MMsINC code: MMs02374648

Type: Ionized
Formula: C₁₃H₁₃N₄O₄S₃-

SMILES:

S(=O)(=O)(Nc1ccc(S(=O)([O-])=[NH])cc1)c1ccc(NC(=S)N)cc1

InChI:

InChI=1/C13H14N4O4S3/c14-13(22)16-9-1-7-12(8-2-9)24(20,21)17-10-3-5-11(6-4-10)23(15,18)19/h1-8,17H,(H5,14,15,16,18,19,22)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=21.0828 kcal/mol

Physical Properties
Molecular Weight: 385.469 g/mol	logS: -4.48209	SlogP: 1.1145	Reactive groups: 0

Topological Properties
Globularity: 0.112485	Sterimol/B1: 2.79237	Sterimol/B2: 4.89018	Sterimol/B3: 5.22993
Sterimol/B4: 6.3472	Sterimol/L: 15.593

Surface and Volume Properties
Accessible surface: 571.407	Positive charged surface: 240.298	Negative charged surface: 331.109	Volume: 307.25
Hydrophobic surface: 230.358	Hydrophilic surface: 341.049

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

search links for this molecule:

Parent related molecule:

MMs02374647
NCID-ZINC01863779