MMsINC Database Search


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MMsINC code: MMs01149882

Type: Neutral
Formula: C₁₉H₂₇NO₃S

SMILES:

S1CC(N(C(=O)CCCC)C1c1ccccc1)C(OCCCC)=O

InChI:

InChI=1/C19H27NO3S/c1-3-5-12-17(21)20-16(19(22)23-13-6-4-2)14-24-18(20)15-10-8-7-9-11-15/h7-11,16,18H,3-6,12-14H2,1-2H3/t16-,18+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.2897 kcal/mol

Physical Properties
Molecular Weight: 349.495 g/mol	logS: -5.13841	SlogP: 4.2582	Reactive groups: 0

Topological Properties
Globularity: 0.171181	Sterimol/B1: 2.14018	Sterimol/B2: 4.31375	Sterimol/B3: 6.29654
Sterimol/B4: 9.25656	Sterimol/L: 17.1893

Surface and Volume Properties
Accessible surface: 643.984	Positive charged surface: 452.024	Negative charged surface: 191.96	Volume: 351
Hydrophobic surface: 524.404	Hydrophilic surface: 119.58

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.