CHEMDIV-ZINC03895998

MMsINC code: MMs00917721

• 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-/m1/s1

Potential Energy
Epot(MMFF94)=64.9234 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: 0.0553057
• Sterimol/B1: 2.44984
• Sterimol/B2: 5.28924
• Sterimol/B3: 5.49034
• Sterimol/B4: 5.88733
• Sterimol/L: 19.3645

Surface and Volume Properties

• Accessible surface: 698.113
• Positive charged surface: 460.354
• Negative charged surface: 237.759
• Volume: 382
• Hydrophobic surface: 515.615
• Hydrophilic surface: 182.498

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