MMsINC Database Search


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MMsINC code: MMs01976547

Type: Ionized
Formula: C₁₀H₁₃N₂O₃S-

SMILES:

S(=O)([O-])(=[NH])c1ccc(N2CCOCC2)cc1

InChI:

InChI=1/C10H13N2O3S/c11-16(13,14)10-3-1-9(2-4-10)12-5-7-15-8-6-12/h1-4H,5-8H2,(H-,11,13,14)/q-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.8575 kcal/mol

Physical Properties
Molecular Weight: 241.291 g/mol	logS: -1.85477	SlogP: 0.4948	Reactive groups: 0

Topological Properties
Globularity: 0.0808413	Sterimol/B1: 2.50576	Sterimol/B2: 3.36188	Sterimol/B3: 3.49855
Sterimol/B4: 4.77907	Sterimol/L: 12.9342

Surface and Volume Properties
Accessible surface: 427.88	Positive charged surface: 258.042	Negative charged surface: 169.838	Volume: 210
Hydrophobic surface: 298.988	Hydrophilic surface: 128.892

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs01976546
IFLAB-ZINC00151750