MMsINC Database Search


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MMsINC code: MMs02600909

Type: Neutral
Formula: C₁₅H₁₅NO₃S

SMILES:

S1\C(=C\c2ccccc2OCC=C)\C(=O)N(CC)C1=O

InChI:

InChI=1/C15H15NO3S/c1-3-9-19-12-8-6-5-7-11(12)10-13-14(17)16(4-2)15(18)20-13/h3,5-8,10H,1,4,9H2,2H3/b13-10-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.9994 kcal/mol

Physical Properties
Molecular Weight: 289.355 g/mol	logS: -3.85849	SlogP: 3.3076	Reactive groups: 0

Topological Properties
Globularity: 0.0264841	Sterimol/B1: 2.31448	Sterimol/B2: 3.56697	Sterimol/B3: 3.96725
Sterimol/B4: 7.41076	Sterimol/L: 15.1685

Surface and Volume Properties
Accessible surface: 524.015	Positive charged surface: 289.655	Negative charged surface: 234.36	Volume: 269.75
Hydrophobic surface: 335.674	Hydrophilic surface: 188.341

Pharmacophoric Properties
Hydrogen bond donors: 0	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.