MMsINC Database Search


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MMsINC code: MMs01535676

Type: Tautomer
Formula: C₁₁H₁₅N₃O₃S

SMILES:

S(=O)(=O)(N1CCNCC1)c1ccc(cc1)C(=O)N

InChI:

InChI=1/C11H15N3O3S/c12-11(15)9-1-3-10(4-2-9)18(16,17)14-7-5-13-6-8-14/h1-4,13H,5-8H2,(H2,12,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.6311 kcal/mol

Physical Properties
Molecular Weight: 269.325 g/mol	logS: -1.46634	SlogP: -0.6206	Reactive groups: 0

Topological Properties
Globularity: 0.0858852	Sterimol/B1: 2.42876	Sterimol/B2: 3.42391	Sterimol/B3: 4.07638
Sterimol/B4: 5.28079	Sterimol/L: 13.9325

Surface and Volume Properties
Accessible surface: 452.549	Positive charged surface: 294.89	Negative charged surface: 157.659	Volume: 233.5
Hydrophobic surface: 270.566	Hydrophilic surface: 181.983

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	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:

MMs01535675
ENAMINE-ZINC04218674