MMsINC Database Search


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MMsINC code: MMs01269865

Type: Ionized
Formula: C₁₄H₁₉N₂O₃S-

SMILES:

S(=O)([O-])(=[NH])c1ccc(cc1)CCNC(=O)C1CCCC1

InChI:

InChI=1/C14H20N2O3S/c15-20(18,19)13-7-5-11(6-8-13)9-10-16-14(17)12-3-1-2-4-12/h5-8,12H,1-4,9-10H2,(H3,15,16,17,18,19)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.8177 kcal/mol

Physical Properties
Molecular Weight: 295.383 g/mol	logS: -3.18278	SlogP: 1.50707	Reactive groups: 0

Topological Properties
Globularity: 0.0481762	Sterimol/B1: 2.42521	Sterimol/B2: 2.83404	Sterimol/B3: 4.1434
Sterimol/B4: 4.89637	Sterimol/L: 17.8539

Surface and Volume Properties
Accessible surface: 545.18	Positive charged surface: 322.019	Negative charged surface: 223.161	Volume: 275.875
Hydrophobic surface: 402.304	Hydrophilic surface: 142.876

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

search links for this molecule:

Parent related molecule:

MMs01269864
ENAMINE-ZINC02642692