MMsINC Database Search


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MMsINC code: MMs02823650

Type: Ionized
Formula: C₁₈H₁₈NO₃S-

SMILES:

S(Cc1ccccc1)CC(NC(=O)Cc1ccccc1)C(=O)[O-]

InChI:

InChI=1/C18H19NO3S/c20-17(11-14-7-3-1-4-8-14)19-16(18(21)22)13-23-12-15-9-5-2-6-10-15/h1-10,16H,11-13H2,(H,19,20)(H,21,22)/p-1/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.3109 kcal/mol

Physical Properties
Molecular Weight: 328.412 g/mol	logS: -4.60855	SlogP: 1.66357	Reactive groups: 0

Topological Properties
Globularity: 0.0559412	Sterimol/B1: 3.06081	Sterimol/B2: 3.41383	Sterimol/B3: 4.16167
Sterimol/B4: 8.44216	Sterimol/L: 16.8891

Surface and Volume Properties
Accessible surface: 614.83	Positive charged surface: 335.511	Negative charged surface: 279.319	Volume: 318.875
Hydrophobic surface: 476.854	Hydrophilic surface: 137.976

Pharmacophoric Properties
Hydrogen bond donors: 1	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

search links for this molecule:

Parent related molecule:

MMs02823649
PUBCHEM-ZINC01845212