MMsINC Database Search


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MMsINC code: MMs01074552

Type: Ionized
Formula: C₁₄H₁₄NO₃S-

SMILES:

Sc1ccccc1NC(=O)C1CC=CCC1C(=O)[O-]

InChI:

InChI=1/C14H15NO3S/c16-13(15-11-7-3-4-8-12(11)19)9-5-1-2-6-10(9)14(17)18/h1-4,7-10,19H,5-6H2,(H,15,16)(H,17,18)/p-1/t9-,10+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=13.8742 kcal/mol

Physical Properties
Molecular Weight: 276.336 g/mol	logS: -2.7927	SlogP: 1.2461	Reactive groups: 0

Topological Properties
Globularity: 0.118986	Sterimol/B1: 2.50002	Sterimol/B2: 3.14901	Sterimol/B3: 3.85302
Sterimol/B4: 6.63733	Sterimol/L: 12.8183

Surface and Volume Properties
Accessible surface: 462.835	Positive charged surface: 245.439	Negative charged surface: 217.397	Volume: 251.875
Hydrophobic surface: 302.209	Hydrophilic surface: 160.626

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

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:

MMs01074551
CHEMSTAR-ZINC00297788