MMsINC Database Search


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MMsINC code: MMs01508769

Type: Neutral
Formula: C₁₆H₁₈N₂O₂S

SMILES:

s1c(C)c(nc1NC(=O)C1CCC1)-c1ccc(OC)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.2163 kcal/mol

Physical Properties
Molecular Weight: 302.398 g/mol	logS: -4.64137	SlogP: 3.86572	Reactive groups: 0

Topological Properties
Globularity: 0.025989	Sterimol/B1: 2.23019	Sterimol/B2: 2.33475	Sterimol/B3: 3.72247
Sterimol/B4: 7.11458	Sterimol/L: 18.4266

Surface and Volume Properties
Accessible surface: 547.838	Positive charged surface: 239.886	Negative charged surface: 140.151	Volume: 288
Hydrophobic surface: 481.628	Hydrophilic surface: 66.21

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.