MMsINC Database Search


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MMsINC code: MMs01158845

Type: Neutral
Formula: C₁₈H₂₉NO₄S

SMILES:

S(Oc1ccc(cc1)CN(C(CC)C)C(=O)CCCC)(=O)(=O)CC

InChI:

InChI=1/C18H29NO4S/c1-5-8-9-18(20)19(15(4)6-2)14-16-10-12-17(13-11-16)23-24(21,22)7-3/h10-13,15H,5-9,14H2,1-4H3/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.5475 kcal/mol

Physical Properties
Molecular Weight: 355.499 g/mol	logS: -4.12146	SlogP: 3.9988	Reactive groups: 1

Topological Properties
Globularity: 0.0919963	Sterimol/B1: 2.52967	Sterimol/B2: 3.65397	Sterimol/B3: 4.37046
Sterimol/B4: 9.8737	Sterimol/L: 15.4366

Surface and Volume Properties
Accessible surface: 614.911	Positive charged surface: 403.403	Negative charged surface: 211.508	Volume: 352.375
Hydrophobic surface: 441.863	Hydrophilic surface: 173.048

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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: no related molecules available.