MMsINC Database Search


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MMsINC code: MMs00964806

Type: Neutral
Formula: C₁₆H₁₈N₂OS

SMILES:

s1cc(c2CCC(Cc12)C)C(=O)NCc1ncccc1

InChI:

InChI=1/C16H18N2OS/c1-11-5-6-13-14(10-20-15(13)8-11)16(19)18-9-12-4-2-3-7-17-12/h2-4,7,10-11H,5-6,8-9H2,1H3,(H,18,19)/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.9132 kcal/mol

Physical Properties
Molecular Weight: 286.399 g/mol	logS: -3.45147	SlogP: 3.46424	Reactive groups: 0

Topological Properties
Globularity: 0.0401154	Sterimol/B1: 3.47228	Sterimol/B2: 3.55939	Sterimol/B3: 3.57571
Sterimol/B4: 5.01867	Sterimol/L: 17.3488

Surface and Volume Properties
Accessible surface: 536.383	Positive charged surface: 345.838	Negative charged surface: 190.545	Volume: 278.875
Hydrophobic surface: 462.106	Hydrophilic surface: 74.277

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.