MMsINC Database Search


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MMsINC code: MMs02321606

Type: Ionized
Formula: C₁₂H₁₇N₂O₃S-

SMILES:

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

InChI:

InChI=1/C12H18N2O3S/c1-2-3-4-5-12(15)14-10-6-8-11(9-7-10)18(13,16)17/h6-9H,2-5H2,1H3,(H3,13,14,15,16,17)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=23.2754 kcal/mol

Physical Properties
Molecular Weight: 269.345 g/mol	logS: -3.59276	SlogP: 2.177	Reactive groups: 0

Topological Properties
Globularity: 0.0196057	Sterimol/B1: 2.82167	Sterimol/B2: 3.343	Sterimol/B3: 3.75706
Sterimol/B4: 3.86312	Sterimol/L: 18.2103

Surface and Volume Properties
Accessible surface: 513.291	Positive charged surface: 295.428	Negative charged surface: 217.863	Volume: 250.5
Hydrophobic surface: 340.891	Hydrophilic surface: 172.4

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

MMs02321605
NCID-ZINC01689018