MMsINC Database Search


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MMsINC code: MMs01827214

Type: Neutral
Formula: C₁₃H₁₁NO₃S

SMILES:

S1\C(=C/c2ccc(OCC=C)cc2)\C(=O)NC1=O

InChI:

InChI=1/C13H11NO3S/c1-2-7-17-10-5-3-9(4-6-10)8-11-12(15)14-13(16)18-11/h2-6,8H,1,7H2,(H,14,15,16)/b11-8-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.7316 kcal/mol

Physical Properties
Molecular Weight: 261.301 g/mol	logS: -3.63727	SlogP: 2.5753	Reactive groups: 0

Topological Properties
Globularity: 0.0184418	Sterimol/B1: 2.28496	Sterimol/B2: 3.2305	Sterimol/B3: 3.85614
Sterimol/B4: 5.83655	Sterimol/L: 15.9568

Surface and Volume Properties
Accessible surface: 479.552	Positive charged surface: 239.769	Negative charged surface: 239.783	Volume: 234
Hydrophobic surface: 243.994	Hydrophilic surface: 235.558

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	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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Ions/Tautomers related molecules: no related molecules available.