MMsINC Database Search


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MMsINC code: MMs01571120

Type: Neutral
Formula: C₁₇H₂₅NO₃S

SMILES:

s1cccc1CCCC(OCC(=O)N1C(CCCC1C)C)=O

InChI:

InChI=1/C17H25NO3S/c1-13-6-3-7-14(2)18(13)16(19)12-21-17(20)10-4-8-15-9-5-11-22-15/h5,9,11,13-14H,3-4,6-8,10,12H2,1-2H3/t13-,14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.524 kcal/mol

Physical Properties
Molecular Weight: 323.457 g/mol	logS: -3.19359	SlogP: 3.40347	Reactive groups: 1

Topological Properties
Globularity: 0.0429391	Sterimol/B1: 2.3237	Sterimol/B2: 2.57262	Sterimol/B3: 4.90834
Sterimol/B4: 6.29804	Sterimol/L: 18.6533

Surface and Volume Properties
Accessible surface: 607.839	Positive charged surface: 390.923	Negative charged surface: 216.916	Volume: 321.25
Hydrophobic surface: 511.623	Hydrophilic surface: 96.216

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.