PUBCHEM-ZINC04799190

MMsINC code: MMs03173158

• Type: Neutral
• Formula: C₂₁H₃₃N₃O₂S
• SMILES: S1CC(N(C1)C(=O)c1ccccc1C)C(=O)NC(CCCN(CC)CC)C
• InChI: InChI=1/C21H33N3O2S/c1-5-23(6-2)13-9-11-17(4)22-20(25)19-14-27-15-24(19)21(26)18-12-8-7-10-16(18)3/h7-8,10,12,17,19H,5-6,9,11,13-15H2,1-4H3,(H,22,25)/t17-,19+/m0/s1

Potential Energy
Epot(MMFF94)=85.0535 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 391.58 g/mol
• logS: -4.20079
• SlogP: 3.13682
• Reactive groups: 0

Topological Properties

• Globularity: 0.089567
• Sterimol/B1: 2.17423
• Sterimol/B2: 4.67142
• Sterimol/B3: 6.78177
• Sterimol/B4: 6.85712
• Sterimol/L: 18.7357

Surface and Volume Properties

• Accessible surface: 717.476
• Positive charged surface: 483.782
• Negative charged surface: 233.694
• Volume: 402.75
• Hydrophobic surface: 562.117
• Hydrophilic surface: 155.359

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 3
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 2

Drug- and Lead-like Properties

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