MMsINC Database Search


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MMsINC code: MMs03211001

Type: Neutral
Formula: C₁₇H₂₅NO₃S

SMILES:

SCC(Cc1ccccc1)C(=O)NCCCCCCC(O)=O

InChI:

InChI=1/C17H25NO3S/c19-16(20)10-6-1-2-7-11-18-17(21)15(13-22)12-14-8-4-3-5-9-14/h3-5,8-9,15,22H,1-2,6-7,10-13H2,(H,18,21)(H,19,20)/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=28.3742 kcal/mol

Physical Properties
Molecular Weight: 323.457 g/mol	logS: -3.33571	SlogP: 2.92637	Reactive groups: 1

Topological Properties
Globularity: 0.0310091	Sterimol/B1: 2.89723	Sterimol/B2: 3.78198	Sterimol/B3: 4.16429
Sterimol/B4: 4.52458	Sterimol/L: 21.7796

Surface and Volume Properties
Accessible surface: 628.896	Positive charged surface: 415.852	Negative charged surface: 213.044	Volume: 324.625
Hydrophobic surface: 460.599	Hydrophilic surface: 168.297

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

MMs03211002
PUBCHEM-ZINC05138990