MMsINC Database Search


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MMsINC code: MMs02229275

Type: Ionized
Formula: C₁₀H₁₃N₂O₄S₂-

SMILES:

S(=O)([O-])(=[NH])c1ccc(N2CCS(=O)(=O)CC2)cc1

InChI:

InChI=1/C10H13N2O4S2/c11-18(15,16)10-3-1-9(2-4-10)12-5-7-17(13,14)8-6-12/h1-4H,5-8H2,(H-,11,15,16)/q-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=26.0486 kcal/mol

Physical Properties
Molecular Weight: 289.356 g/mol	logS: -1.8233	SlogP: -0.107	Reactive groups: 0

Topological Properties
Globularity: 0.116095	Sterimol/B1: 2.60105	Sterimol/B2: 3.02977	Sterimol/B3: 4.39394
Sterimol/B4: 4.96305	Sterimol/L: 13.6148

Surface and Volume Properties
Accessible surface: 448.83	Positive charged surface: 216.336	Negative charged surface: 232.494	Volume: 233.125
Hydrophobic surface: 254.555	Hydrophilic surface: 194.275

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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:

MMs02229274
NCID-ZINC01568380