CHEMDIV-ZINC02494351

MMsINC code: MMs00881589

• Type: Neutral
• Formula: C₂₁H₃₁N₃O₃S
• SMILES: s1cccc1CN(C(=O)C1NC(=O)CC1)C(CC)(C(=O)NC1CCCCC1)C
• InChI: InChI=1/C21H31N3O3S/c1-3-21(2,20(27)22-15-8-5-4-6-9-15)24(14-16-10-7-13-28-16)19(26)17-11-12-18(25)23-17/h7,10,13,15,17H,3-6,8-9,11-12,14H2,1-2H3,(H,22,27)(H,23,25)/t17-,21+/m1/s1

Potential Energy
Epot(MMFF94)=176.048 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 405.563 g/mol
• logS: -4.13669
• SlogP: 3.2393
• Reactive groups: 0

Topological Properties

• Globularity: 0.284293
• Sterimol/B1: 2.96129
• Sterimol/B2: 3.65576
• Sterimol/B3: 5.46429
• Sterimol/B4: 7.76571
• Sterimol/L: 14.7977

Surface and Volume Properties

• Accessible surface: 596.877
• Positive charged surface: 383.838
• Negative charged surface: 213.039
• Volume: 386.75
• Hydrophobic surface: 470.478
• Hydrophilic surface: 126.399

Pharmacophoric Properties

• Hydrogen bond donors: 2
• 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