MMsINC Database Search


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MMsINC code: MMs02330577

Type: Ionized
Formula: C₁₃H₁₆NO₂S-

SMILES:

S=C(Cc1ccc(N(CC)CC)cc1)C(=O)[O-]

InChI:

InChI=1/C13H17NO2S/c1-3-14(4-2)11-7-5-10(6-8-11)9-12(17)13(15)16/h5-8H,3-4,9H2,1-2H3,(H,15,16)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.1534 kcal/mol

Physical Properties
Molecular Weight: 250.342 g/mol	logS: -3.84266	SlogP: 1.19507	Reactive groups: 0

Topological Properties
Globularity: 0.0884055	Sterimol/B1: 2.19355	Sterimol/B2: 2.75509	Sterimol/B3: 4.34969
Sterimol/B4: 6.71851	Sterimol/L: 12.8387

Surface and Volume Properties
Accessible surface: 482.365	Positive charged surface: 265.948	Negative charged surface: 216.416	Volume: 251
Hydrophobic surface: 285.752	Hydrophilic surface: 196.613

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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:

MMs02330576
NCID-ZINC01700974