ANALYTICONDISCOVERY-ZINC03841635

MMsINC code: MMs00028366

• Type: Neutral
• Formula: C₂₅H₃₄N₄O₃S
• SMILES: s1c2c(nc1NCC=C)C(CC(=O)NCc1cccnc1)C1(C(C2)C(CO)(C)C(O)CC1)C
• InChI: InChI=1/C25H34N4O3S/c1-4-9-27-23-29-22-17(11-21(32)28-14-16-6-5-10-26-13-16)24(2)8-7-20(31)25(3,15-30)19(24)12-18(22)33-23/h4-6,10,13,17,19-20,30-31H,1,7-9,11-12,14-15H2,2-3H3,(H,27,29)(H,28,32)/t17-,19+,20-,24+,25+/m1/s1

Potential Energy
Epot(MMFF94)=180.7 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 470.638 g/mol
• logS: -3.20577
• SlogP: 3.52437
• Reactive groups: 0

Topological Properties

• Globularity: 0.0694081
• Sterimol/B1: 2.54967
• Sterimol/B2: 4.80939
• Sterimol/B3: 5.90996
• Sterimol/B4: 9.66605
• Sterimol/L: 17.3749

Surface and Volume Properties

• Accessible surface: 747.886
• Positive charged surface: 526.694
• Negative charged surface: 221.192
• Volume: 447.5
• Hydrophobic surface: 497.045
• Hydrophilic surface: 250.841

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 5
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 5

Drug- and Lead-like Properties

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