MMsINC Database Search


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MMsINC code: MMs02351666

Type: Neutral
Formula: C₁₆H₁₈N₂O₃S

SMILES:

S1N(C(C(C)=C)C(OC)=O)C(=O)C(NCc2ccccc2)=C1

InChI:

InChI=1/C16H18N2O3S/c1-11(2)14(16(20)21-3)18-15(19)13(10-22-18)17-9-12-7-5-4-6-8-12/h4-8,10,14,17H,1,9H2,2-3H3/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.251 kcal/mol

Physical Properties
Molecular Weight: 318.397 g/mol	logS: -3.70407	SlogP: 2.4921	Reactive groups: 0

Topological Properties
Globularity: 0.0663769	Sterimol/B1: 2.84204	Sterimol/B2: 3.08954	Sterimol/B3: 4.90333
Sterimol/B4: 6.52203	Sterimol/L: 17.5532

Surface and Volume Properties
Accessible surface: 582.012	Positive charged surface: 348.987	Negative charged surface: 233.025	Volume: 301.625
Hydrophobic surface: 465.812	Hydrophilic surface: 116.2

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

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.