CHEMDIV-ZINC03895996

MMsINC code: MMs00917719

• Type: Neutral
• Formula: C₂₁H₃₁NO₃S
• SMILES: S(CCC(NC(=O)c1ccc(cc1)C1CCC(CC1)CCC)C(O)=O)C
• InChI: InChI=1/C21H31NO3S/c1-3-4-15-5-7-16(8-6-15)17-9-11-18(12-10-17)20(23)22-19(21(24)25)13-14-26-2/h9-12,15-16,19H,3-8,13-14H2,1-2H3,(H,22,23)(H,24,25)/t15-,16-,19-/m0/s1

Potential Energy
Epot(MMFF94)=64.9522 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 377.549 g/mol
• logS: -7.21414
• SlogP: 4.6966
• Reactive groups: 0

Topological Properties

• Globularity: 0.0441535
• Sterimol/B1: 2.90745
• Sterimol/B2: 4.2732
• Sterimol/B3: 5.15712
• Sterimol/B4: 6.23597
• Sterimol/L: 19.3472

Surface and Volume Properties

• Accessible surface: 698.659
• Positive charged surface: 460.062
• Negative charged surface: 238.597
• Volume: 385.375
• Hydrophobic surface: 515.339
• Hydrophilic surface: 183.32

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: 0