MMsINC Database Search


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MMsINC code: MMs01455390

Type: Neutral
Formula: C₁₇H₂₂N₂O₂S

SMILES:

S(C)c1ccc(cc1)CN1C(=O)C2(NC1=O)CCC(CC2)C

InChI:

InChI=1/C17H22N2O2S/c1-12-7-9-17(10-8-12)15(20)19(16(21)18-17)11-13-3-5-14(22-2)6-4-13/h3-6,12H,7-11H2,1-2H3,(H,18,21)/t12-,17-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.0785 kcal/mol

Physical Properties
Molecular Weight: 318.441 g/mol	logS: -4.81015	SlogP: 3.6756	Reactive groups: 0

Topological Properties
Globularity: 0.0997443	Sterimol/B1: 2.28747	Sterimol/B2: 3.47237	Sterimol/B3: 4.21498
Sterimol/B4: 7.90018	Sterimol/L: 14.7918

Surface and Volume Properties
Accessible surface: 552.867	Positive charged surface: 349.469	Negative charged surface: 203.397	Volume: 305
Hydrophobic surface: 407.542	Hydrophilic surface: 145.325

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.