MMsINC Database Search


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MMsINC code: MMs02361335

Type: Ionized
Formula: C₁₀H₁₃N₂O₃S-

SMILES:

S(=O)([O-])(=[NH])c1ccc(cc1)C(=O)NCCC

InChI:

InChI=1/C10H14N2O3S/c1-2-7-12-10(13)8-3-5-9(6-4-8)16(11,14)15/h3-6H,2,7H2,1H3,(H3,11,12,13,14,15)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=24.5341 kcal/mol

Physical Properties
Molecular Weight: 241.291 g/mol	logS: -2.31099	SlogP: 0.798	Reactive groups: 0

Topological Properties
Globularity: 0.0430745	Sterimol/B1: 2.64055	Sterimol/B2: 3.28625	Sterimol/B3: 3.57299
Sterimol/B4: 4.37645	Sterimol/L: 14.9191

Surface and Volume Properties
Accessible surface: 448.628	Positive charged surface: 241.521	Negative charged surface: 207.107	Volume: 212.625
Hydrophobic surface: 276.292	Hydrophilic surface: 172.336

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:

MMs02361334
NCID-ZINC01748006