PUBCHEM-ZINC06071010

MMsINC code: MMs03523836

• Type: Neutral
• Formula: C₂₁H₂₉NO₄S
• SMILES: S(=O)(=O)(NCC1C2CC(CC2)C1\C=C\CCCC(O)=O)c1ccc(cc1)C
• InChI: InChI=1/C21H29NO4S/c1-15-7-11-18(12-8-15)27(25,26)22-14-20-17-10-9-16(13-17)19(20)5-3-2-4-6-21(23)24/h3,5,7-8,11-12,16-17,19-20,22H,2,4,6,9-10,13-14H2,1H3,(H,23,24)/b5-3+/t16-,17+,19-,20+/m0/s1

Potential Energy
Epot(MMFF94)=76.5256 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 391.532 g/mol
• logS: -5.24666
• SlogP: 3.74672
• Reactive groups: 0

Topological Properties

• Globularity: 0.226348
• Sterimol/B1: 2.37739
• Sterimol/B2: 2.67281
• Sterimol/B3: 7.26077
• Sterimol/B4: 10.0992
• Sterimol/L: 14.2635

Surface and Volume Properties

• Accessible surface: 632.261
• Positive charged surface: 410.12
• Negative charged surface: 222.14
• Volume: 374.25
• Hydrophobic surface: 457.826
• Hydrophilic surface: 174.435

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 4
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 4

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 0
• Oprea's lead like rule: 1