MMsINC Database Search


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MMsINC code: MMs03149187

Type: Neutral
Formula: C₁₇H₂₄N₂O₂S

SMILES:

s1cccc1CNC(=O)CCC(=O)NCCC=1CCCCC=1

InChI:

InChI=1/C17H24N2O2S/c20-16(18-11-10-14-5-2-1-3-6-14)8-9-17(21)19-13-15-7-4-12-22-15/h4-5,7,12H,1-3,6,8-11,13H2,(H,18,20)(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=13.7151 kcal/mol

Physical Properties
Molecular Weight: 320.457 g/mol	logS: -3.24144	SlogP: 3.4176	Reactive groups: 0

Topological Properties
Globularity: 0.0310691	Sterimol/B1: 2.27746	Sterimol/B2: 3.24411	Sterimol/B3: 4.12745
Sterimol/B4: 5.22577	Sterimol/L: 21.3174

Surface and Volume Properties
Accessible surface: 636.758	Positive charged surface: 426.576	Negative charged surface: 210.181	Volume: 319.875
Hydrophobic surface: 522.651	Hydrophilic surface: 114.107

Pharmacophoric Properties
Hydrogen bond donors: 2	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.