MMsINC Database Search


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MMsINC code: MMs02434490

Type: Ionized
Formula: C₁₂H₁₉N₂O₃S-

SMILES:

S(=O)(=O)([O-])C(Nc1ccc(N(CC)CC)cc1)C

InChI:

InChI=1/C12H20N2O3S/c1-4-14(5-2)12-8-6-11(7-9-12)13-10(3)18(15,16)17/h6-10,13H,4-5H2,1-3H3,(H,15,16,17)/p-1/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.946 kcal/mol

Physical Properties
Molecular Weight: 271.361 g/mol	logS: -2.06318	SlogP: 1.8359	Reactive groups: 0

Topological Properties
Globularity: 0.073788	Sterimol/B1: 2.26248	Sterimol/B2: 2.70874	Sterimol/B3: 4.92497
Sterimol/B4: 6.62472	Sterimol/L: 14.4579

Surface and Volume Properties
Accessible surface: 503.36	Positive charged surface: 289.363	Negative charged surface: 213.997	Volume: 256.5
Hydrophobic surface: 311.721	Hydrophilic surface: 191.639

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 0	Acid groups: 3	Basic groups: 0
Chiral centers: 1

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:

MMs02434489
NCID-ZINC05053201