MMsINC Database Search


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MMsINC code: MMs01134931

Type: Neutral
Formula: C₁₇H₂₇NO₄S

SMILES:

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

InChI:

InChI=1/C17H27NO4S/c1-6-23(20,21)22-16-9-7-15(8-10-16)12-18(11-13(2)3)17(19)14(4)5/h7-10,13-14H,6,11-12H2,1-5H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.4472 kcal/mol

Physical Properties
Molecular Weight: 341.472 g/mol	logS: -3.16735	SlogP: 3.3221	Reactive groups: 1

Topological Properties
Globularity: 0.0848168	Sterimol/B1: 3.62263	Sterimol/B2: 3.73665	Sterimol/B3: 3.95381
Sterimol/B4: 6.26332	Sterimol/L: 15.6375

Surface and Volume Properties
Accessible surface: 592.471	Positive charged surface: 365.641	Negative charged surface: 226.83	Volume: 333.25
Hydrophobic surface: 401.884	Hydrophilic surface: 190.587

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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.