MMsINC Database Search


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MMsINC code: MMs00842386

Type: Ionized
Formula: C₁₄H₁₉N₂O₃S-

SMILES:

S(CC(=O)N(CCC)CCC)c1ncccc1C(=O)[O-]

InChI:

InChI=1/C14H20N2O3S/c1-3-8-16(9-4-2)12(17)10-20-13-11(14(18)19)6-5-7-15-13/h5-7H,3-4,8-10H2,1-2H3,(H,18,19)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.0036 kcal/mol

Physical Properties
Molecular Weight: 295.383 g/mol	logS: -2.81379	SlogP: 1.1858	Reactive groups: 0

Topological Properties
Globularity: 0.0527136	Sterimol/B1: 2.21718	Sterimol/B2: 3.34652	Sterimol/B3: 3.41103
Sterimol/B4: 8.7897	Sterimol/L: 15.4776

Surface and Volume Properties
Accessible surface: 555.599	Positive charged surface: 339.621	Negative charged surface: 215.978	Volume: 286.125
Hydrophobic surface: 362.272	Hydrophilic surface: 193.327

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 2	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:

MMs00842385
CHEMDIV-ZINC00217932