MMsINC Database Search


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MMsINC code: MMs01636128

Type: Ionized
Formula: C₁₃H₁₉N₂O₄S-

SMILES:

S(=O)([O-])(=[NH])c1cc(C(=O)NCCCCC)c(OC)cc1

InChI:

InChI=1/C13H20N2O4S/c1-3-4-5-8-15-13(16)11-9-10(20(14,17)18)6-7-12(11)19-2/h6-7,9H,3-5,8H2,1-2H3,(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)=35.1004 kcal/mol

Physical Properties
Molecular Weight: 299.371 g/mol	logS: -3.39181	SlogP: 1.5868	Reactive groups: 0

Topological Properties
Globularity: 0.0452364	Sterimol/B1: 2.84313	Sterimol/B2: 4.00208	Sterimol/B3: 5.77408
Sterimol/B4: 6.14929	Sterimol/L: 15.4677

Surface and Volume Properties
Accessible surface: 561.976	Positive charged surface: 361.353	Negative charged surface: 200.624	Volume: 275.875
Hydrophobic surface: 385.382	Hydrophilic surface: 176.594

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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:

MMs01636127
ENAMINE-ZINC05703511