MMsINC Database Search


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MMsINC code: MMs00919666

Type: Neutral
Formula: C₁₇H₂₂N₂O₂S

SMILES:

S(=O)(=O)(NC1CCCC(C)C1C)c1c2ncccc2ccc1

InChI:

InChI=1/C17H22N2O2S/c1-12-6-3-9-15(13(12)2)19-22(20,21)16-10-4-7-14-8-5-11-18-17(14)16/h4-5,7-8,10-13,15,19H,3,6,9H2,1-2H3/t12-,13-,15+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.7359 kcal/mol

Physical Properties
Molecular Weight: 318.441 g/mol	logS: -3.99953	SlogP: 3.3378	Reactive groups: 0

Topological Properties
Globularity: 0.196382	Sterimol/B1: 4.07308	Sterimol/B2: 4.84497	Sterimol/B3: 5.12301
Sterimol/B4: 5.24106	Sterimol/L: 13.6388

Surface and Volume Properties
Accessible surface: 528.817	Positive charged surface: 330.604	Negative charged surface: 194.648	Volume: 301.75
Hydrophobic surface: 416.768	Hydrophilic surface: 112.049

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 3

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.