CHEMDIV-ZINC04960082

MMsINC code: MMs00973924

• Type: Neutral
• Formula: C₂₁H₂₉N₅O₂S
• SMILES: s1cccc1C(N1CCN(CC1)CC)C(NC(=O)C(=O)NCc1cccnc1)C
• InChI: InChI=1/C21H29N5O2S/c1-3-25-9-11-26(12-10-25)19(18-7-5-13-29-18)16(2)24-21(28)20(27)23-15-17-6-4-8-22-14-17/h4-8,13-14,16,19H,3,9-12,15H2,1-2H3,(H,23,27)(H,24,28)/t16-,19-/m0/s1

Potential Energy
Epot(MMFF94)=136.484 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 415.562 g/mol
• logS: -2.61905
• SlogP: 2.0047
• Reactive groups: 0

Topological Properties

• Globularity: 0.0723312
• Sterimol/B1: 2.37393
• Sterimol/B2: 3.89084
• Sterimol/B3: 3.95699
• Sterimol/B4: 9.32914
• Sterimol/L: 20.2185

Surface and Volume Properties

• Accessible surface: 709.222
• Positive charged surface: 487.848
• Negative charged surface: 221.374
• Volume: 405.375
• Hydrophobic surface: 567.797
• Hydrophilic surface: 141.425

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 5
• 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