MMsINC Database Search


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MMsINC code: MMs01074551

Type: Neutral
Formula: C₁₄H₁₅NO₃S

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)/t9-,10+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.0868 kcal/mol

Physical Properties
Molecular Weight: 277.344 g/mol	logS: -2.53225	SlogP: 2.5808	Reactive groups: 0

Topological Properties
Globularity: 0.219445	Sterimol/B1: 2.54336	Sterimol/B2: 2.94283	Sterimol/B3: 5.1296
Sterimol/B4: 6.01197	Sterimol/L: 11.9543

Surface and Volume Properties
Accessible surface: 477.641	Positive charged surface: 286.143	Negative charged surface: 191.497	Volume: 251.5
Hydrophobic surface: 320.582	Hydrophilic surface: 157.059

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	Acid groups: 0	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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Ions/Tautomers related molecules

MMs01074552
CHEMSTAR-ZINC00297788