MMsINC Database Search


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MMsINC code: MMs02110663

Type: Ionized
Formula: C₁₂H₁₄NO₃S-

SMILES:

S(CC(=O)NCc1ccc(cc1)C)CC(=O)[O-]

InChI:

InChI=1/C12H15NO3S/c1-9-2-4-10(5-3-9)6-13-11(14)7-17-8-12(15)16/h2-5H,6-8H2,1H3,(H,13,14)(H,15,16)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.0364 kcal/mol

Physical Properties
Molecular Weight: 252.314 g/mol	logS: -3.2531	SlogP: 0.36072	Reactive groups: 0

Topological Properties
Globularity: 0.100631	Sterimol/B1: 2.55991	Sterimol/B2: 3.41626	Sterimol/B3: 4.96098
Sterimol/B4: 5.58483	Sterimol/L: 16.1256

Surface and Volume Properties
Accessible surface: 491.127	Positive charged surface: 267.438	Negative charged surface: 223.689	Volume: 235.125
Hydrophobic surface: 319.165	Hydrophilic surface: 171.962

Pharmacophoric Properties
Hydrogen bond donors: 1	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

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Parent related molecule:

MMs02110662
KEYORGANICS-ZINC02557491