MMsINC Database Search


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MMsINC code: MMs01139600

Type: Neutral
Formula: C₁₇H₂₇NO₄S

SMILES:

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

InChI:

InChI=1/C17H27NO4S/c1-7-13(2)18(16(19)17(3,4)5)12-14-8-10-15(11-9-14)22-23(6,20)21/h8-11,13H,7,12H2,1-6H3/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=235.899 kcal/mol

Physical Properties
Molecular Weight: 341.472 g/mol	logS: -3.16735	SlogP: 3.4646	Reactive groups: 0

Topological Properties
Globularity: 0.160599	Sterimol/B1: 2.56665	Sterimol/B2: 2.72086	Sterimol/B3: 5.20442
Sterimol/B4: 7.28923	Sterimol/L: 13.9455

Surface and Volume Properties
Accessible surface: 531.746	Positive charged surface: 327.251	Negative charged surface: 204.494	Volume: 321.5
Hydrophobic surface: 367.184	Hydrophilic surface: 164.562

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.