MMsINC Database Search


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MMsINC code: MMs02865422

Type: Neutral
Formula: C₁₁H₁₇N₃O₃S

SMILES:

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

InChI:

InChI=1/C11H17N3O3S/c12-7-1-2-8-14-11(15)9-3-5-10(6-4-9)18(13,16)17/h3-6H,1-2,7-8,12H2,(H,14,15)(H2,13,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=3.88505 kcal/mol

Physical Properties
Molecular Weight: 271.341 g/mol	logS: -1.85252	SlogP: -0.1973	Reactive groups: 0

Topological Properties
Globularity: 0.0236431	Sterimol/B1: 2.54169	Sterimol/B2: 2.8366	Sterimol/B3: 3.23662
Sterimol/B4: 5.47301	Sterimol/L: 17.4177

Surface and Volume Properties
Accessible surface: 508.733	Positive charged surface: 324.533	Negative charged surface: 184.2	Volume: 245.75
Hydrophobic surface: 269.088	Hydrophilic surface: 239.645

Pharmacophoric Properties
Hydrogen bond donors: 3	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:

Ions/Tautomers related molecules

MMs02865423
PUBCHEM-ZINC02047513