MMsINC Database Search


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MMsINC code: MMs01977540

Type: Neutral
Formula: C₁₆H₁₈N₂O₂S

SMILES:

S=C1NC(C2=C(N1)CCCC2=O)c1ccc(OCC)cc1

InChI:

InChI=1/C16H18N2O2S/c1-2-20-11-8-6-10(7-9-11)15-14-12(17-16(21)18-15)4-3-5-13(14)19/h6-9,15H,2-5H2,1H3,(H2,17,18,21)/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.1667 kcal/mol

Physical Properties
Molecular Weight: 302.398 g/mol	logS: -4.14206	SlogP: 2.7067	Reactive groups: 1

Topological Properties
Globularity: 0.125692	Sterimol/B1: 2.87382	Sterimol/B2: 4.18234	Sterimol/B3: 5.1093
Sterimol/B4: 7.28205	Sterimol/L: 14.5414

Surface and Volume Properties
Accessible surface: 539.142	Positive charged surface: 332.831	Negative charged surface: 206.312	Volume: 283.5
Hydrophobic surface: 368.047	Hydrophilic surface: 171.095

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.