MMsINC Database Search


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MMsINC code: MMs01028441

Type: Neutral
Formula: C₁₇H₂₂N₂O₂S

SMILES:

S1N(C(C(=O)NC2CCC(CC2)C)C)C(=O)c2c1cccc2

InChI:

InChI=1/C17H22N2O2S/c1-11-7-9-13(10-8-11)18-16(20)12(2)19-17(21)14-5-3-4-6-15(14)22-19/h3-6,11-13H,7-10H2,1-2H3,(H,18,20)/t11-,12-,13+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.5118 kcal/mol

Physical Properties
Molecular Weight: 318.441 g/mol	logS: -5.19332	SlogP: 3.2329	Reactive groups: 0

Topological Properties
Globularity: 0.0881426	Sterimol/B1: 2.57328	Sterimol/B2: 3.62646	Sterimol/B3: 4.53394
Sterimol/B4: 5.41271	Sterimol/L: 17.2234

Surface and Volume Properties
Accessible surface: 552.501	Positive charged surface: 342.159	Negative charged surface: 210.342	Volume: 309.625
Hydrophobic surface: 469.421	Hydrophilic surface: 83.08

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.