MMsINC Database Search


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MMsINC code: MMs01551854

Type: Neutral
Formula: C₁₈H₂₅NO₄S

SMILES:

S(C)c1cc(OC)c(cc1)C(OCC(=O)N1CC(CC(C1)C)C)=O

InChI:

InChI=1/C18H25NO4S/c1-12-7-13(2)10-19(9-12)17(20)11-23-18(21)15-6-5-14(24-4)8-16(15)22-3/h5-6,8,12-13H,7,9-11H2,1-4H3/t12-,13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.5508 kcal/mol

Physical Properties
Molecular Weight: 351.467 g/mol	logS: -4.06266	SlogP: 3.0784	Reactive groups: 0

Topological Properties
Globularity: 0.0327604	Sterimol/B1: 3.49785	Sterimol/B2: 3.67945	Sterimol/B3: 3.85673
Sterimol/B4: 6.93506	Sterimol/L: 17.6469

Surface and Volume Properties
Accessible surface: 630.363	Positive charged surface: 436.047	Negative charged surface: 194.317	Volume: 340.375
Hydrophobic surface: 481.314	Hydrophilic surface: 149.049

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.