MMsINC Database Search


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MMsINC code: MMs00654794

Type: Neutral
Formula: C₁₆H₁₈N₂OS

SMILES:

s1cc(c2CCCCc12)C(=O)NC(C)c1ccncc1

InChI:

InChI=1/C16H18N2OS/c1-11(12-6-8-17-9-7-12)18-16(19)14-10-20-15-5-3-2-4-13(14)15/h6-11H,2-5H2,1H3,(H,18,19)/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.6488 kcal/mol

Physical Properties
Molecular Weight: 286.399 g/mol	logS: -3.11054	SlogP: 3.60834	Reactive groups: 0

Topological Properties
Globularity: 0.0627089	Sterimol/B1: 2.16585	Sterimol/B2: 2.21979	Sterimol/B3: 5.19813
Sterimol/B4: 6.41651	Sterimol/L: 15.6877

Surface and Volume Properties
Accessible surface: 519.888	Positive charged surface: 349.173	Negative charged surface: 170.715	Volume: 279.75
Hydrophobic surface: 461.599	Hydrophilic surface: 58.289

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.