MMsINC Database Search


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MMsINC code: MMs03286939

Type: Ionized
Formula: C₁₃H₁₉N₂O₃S-

SMILES:

S(=O)([O-])(=[NH])c1ccc(cc1)CCNC(=O)CC(C)C

InChI:

InChI=1/C13H20N2O3S/c1-10(2)9-13(16)15-8-7-11-3-5-12(6-4-11)19(14,17)18/h3-6,10H,7-9H2,1-2H3,(H3,14,15,16,17,18)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=27.977 kcal/mol

Physical Properties
Molecular Weight: 283.372 g/mol	logS: -3.08305	SlogP: 1.36297	Reactive groups: 0

Topological Properties
Globularity: 0.0375043	Sterimol/B1: 2.99966	Sterimol/B2: 3.39252	Sterimol/B3: 3.6803
Sterimol/B4: 4.45761	Sterimol/L: 18.4237

Surface and Volume Properties
Accessible surface: 543.273	Positive charged surface: 314.814	Negative charged surface: 228.46	Volume: 266.75
Hydrophobic surface: 357.819	Hydrophilic surface: 185.454

Pharmacophoric Properties
Hydrogen bond donors: 2	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

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Parent related molecule:

MMs03286938
PUBCHEM-ZINC05497524