MMsINC Database Search


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MMsINC code: MMs00451725

Type: Ionized
Formula: C₁₃H₁₇N₂O₃S-

SMILES:

S(CCC(NC(=O)NCc1ccccc1)C(=O)[O-])C

InChI:

InChI=1/C13H18N2O3S/c1-19-8-7-11(12(16)17)15-13(18)14-9-10-5-3-2-4-6-10/h2-6,11H,7-9H2,1H3,(H,16,17)(H2,14,15,18)/p-1/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=9.75112 kcal/mol

Physical Properties
Molecular Weight: 281.356 g/mol	logS: -2.82217	SlogP: 0.6238	Reactive groups: 1

Topological Properties
Globularity: 0.0757512	Sterimol/B1: 2.21314	Sterimol/B2: 3.59611	Sterimol/B3: 3.67177
Sterimol/B4: 8.68277	Sterimol/L: 15.1373

Surface and Volume Properties
Accessible surface: 538.741	Positive charged surface: 300.776	Negative charged surface: 237.965	Volume: 268.375
Hydrophobic surface: 359.561	Hydrophilic surface: 179.18

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	Acid groups: 2	Basic groups: 0
Chiral centers: 1

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:

MMs00451724
AURORAFEINCHEMIE-ZINC02152491