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MMsINC code: MMs02287292

Type: Neutral
Formula: C₁₈H₂₉NO₃S

SMILES:

s1cccc1C(C(OCCN(CC)CC)=O)C1(O)CCCCC1

InChI:

InChI=1/C18H29NO3S/c1-3-19(4-2)12-13-22-17(20)16(15-9-8-14-23-15)18(21)10-6-5-7-11-18/h8-9,14,16,21H,3-7,10-13H2,1-2H3/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.2928 kcal/mol

Physical Properties
Molecular Weight: 339.5 g/mol	logS: -3.33022	SlogP: 3.4119	Reactive groups: 0

Topological Properties
Globularity: 0.124468	Sterimol/B1: 3.3974	Sterimol/B2: 4.45638	Sterimol/B3: 4.93434
Sterimol/B4: 7.0032	Sterimol/L: 14.0251

Surface and Volume Properties
Accessible surface: 608.422	Positive charged surface: 429.971	Negative charged surface: 178.452	Volume: 340.75
Hydrophobic surface: 531.184	Hydrophilic surface: 77.238

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

MMs02287293
NCID-ZINC01646659