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MMsINC code: MMs02866284

Type: Neutral
Formula: C₁₈H₃₁NO₂S

SMILES:

S(CCCCC)c1cc(O)c(cc1OC)C(C(C)C)CNC

InChI:

InChI=1/C18H31NO2S/c1-6-7-8-9-22-18-11-16(20)14(10-17(18)21-5)15(12-19-4)13(2)3/h10-11,13,15,19-20H,6-9,12H2,1-5H3/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.2204 kcal/mol

Physical Properties
Molecular Weight: 325.517 g/mol	logS: -4.68831	SlogP: 4.6421	Reactive groups: 0

Topological Properties
Globularity: 0.0803064	Sterimol/B1: 3.25732	Sterimol/B2: 4.47242	Sterimol/B3: 5.14837
Sterimol/B4: 7.27861	Sterimol/L: 19.2953

Surface and Volume Properties
Accessible surface: 633.675	Positive charged surface: 491.795	Negative charged surface: 141.88	Volume: 345
Hydrophobic surface: 483.534	Hydrophilic surface: 150.141

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs02866285
PUBCHEM-ZINC02049881