MMsINC Database Search


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MMsINC code: MMs03427591

Type: Ionized
Formula: C₁₀H₁₅N₂O₃S-

SMILES:

S(=O)(=O)([O-])CCN(CC)c1ccc(N)cc1

InChI:

InChI=1/C10H16N2O3S/c1-2-12(7-8-16(13,14)15)10-5-3-9(11)4-6-10/h3-6H,2,7-8,11H2,1H3,(H,13,14,15)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.819 kcal/mol

Physical Properties
Molecular Weight: 243.307 g/mol	logS: -1.45245	SlogP: 0.6403	Reactive groups: 0

Topological Properties
Globularity: 0.0746881	Sterimol/B1: 2.31802	Sterimol/B2: 2.46635	Sterimol/B3: 3.63306
Sterimol/B4: 7.766	Sterimol/L: 13.1966

Surface and Volume Properties
Accessible surface: 449.037	Positive charged surface: 247.631	Negative charged surface: 201.406	Volume: 221.125
Hydrophobic surface: 241.805	Hydrophilic surface: 207.232

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 0	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:

MMs03427590
PUBCHEM-ZINC05883689