MMsINC Database Search


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MMsINC code: MMs01625329

Type: Neutral
Formula: C₁₆H₁₈N₂O₂S

SMILES:

s1c(C)c(nc1NC(=O)C1CC1C)-c1ccc(OC)cc1

InChI:

InChI=1/C16H18N2O2S/c1-9-8-13(9)15(19)18-16-17-14(10(2)21-16)11-4-6-12(20-3)7-5-11/h4-7,9,13H,8H2,1-3H3,(H,17,18,19)/t9-,13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.869 kcal/mol

Physical Properties
Molecular Weight: 302.398 g/mol	logS: -4.64137	SlogP: 3.72162	Reactive groups: 0

Topological Properties
Globularity: 0.0265021	Sterimol/B1: 2.27599	Sterimol/B2: 2.56969	Sterimol/B3: 4.16453
Sterimol/B4: 7.08557	Sterimol/L: 19.4496

Surface and Volume Properties
Accessible surface: 561.168	Positive charged surface: 364.923	Negative charged surface: 196.245	Volume: 292.5
Hydrophobic surface: 465.77	Hydrophilic surface: 95.398

Pharmacophoric Properties
Hydrogen bond donors: 1	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: no related molecules available.