MMsINC Database Search


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MMsINC code: MMs01297147

Type: Neutral
Formula: C₁₈H₃₂N₂O₂S

SMILES:

S(=O)(=O)(NC(CN(CCCC)CCCC)(C)C)c1ccccc1

InChI:

InChI=1/C18H32N2O2S/c1-5-7-14-20(15-8-6-2)16-18(3,4)19-23(21,22)17-12-10-9-11-13-17/h9-13,19H,5-8,14-16H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.9099 kcal/mol

Physical Properties
Molecular Weight: 340.532 g/mol	logS: -3.86357	SlogP: 3.6457	Reactive groups: 0

Topological Properties
Globularity: 0.104179	Sterimol/B1: 2.181	Sterimol/B2: 3.7205	Sterimol/B3: 4.35508
Sterimol/B4: 10.816	Sterimol/L: 15.6983

Surface and Volume Properties
Accessible surface: 612.394	Positive charged surface: 413.03	Negative charged surface: 199.364	Volume: 353.5
Hydrophobic surface: 488.486	Hydrophilic surface: 123.908

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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

MMs01297148
ENAMINE-ZINC03179646