NANOSIN-ZINC03897568

MMsINC code: MMs02203386

• Type: Neutral
• Formula: C₁₉H₂₅NO₄S
• SMILES: S(=O)(=O)(NC(C(O)=O)C12CC3CC(C1)CC(C2)C3)c1ccc(cc1)C
• InChI: InChI=1/C19H25NO4S/c1-12-2-4-16(5-3-12)25(23,24)20-17(18(21)22)19-9-13-6-14(10-19)8-15(7-13)11-19/h2-5,13-15,17,20H,6-11H2,1H3,(H,21,22)/t13-,14+,15-,17-,19-/m1/s1

Potential Energy
Epot(MMFF94)=59.4319 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 363.478 g/mol
• logS: -5.41034
• SlogP: 2.94292
• Reactive groups: 0

Topological Properties

• Globularity: 0.108878
• Sterimol/B1: 3.08806
• Sterimol/B2: 3.86709
• Sterimol/B3: 4.0021
• Sterimol/B4: 6.36652
• Sterimol/L: 15.7397

Surface and Volume Properties

• Accessible surface: 555.594
• Positive charged surface: 363.054
• Negative charged surface: 192.54
• Volume: 328.625
• Hydrophobic surface: 435.706
• Hydrophilic surface: 119.888

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 4
• 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