CHEMDIV-ZINC06875308

MMsINC code: MMs01050728

• Type: Neutral
• Formula: C₂₀H₃₀N₄O₄S
• SMILES: S(=O)(=O)(CCC(N1Cc2c(cccc2)C1=O)C(=O)NCCN1CCN(CC1)C)C
• InChI: InChI=1/C20H30N4O4S/c1-22-10-12-23(13-11-22)9-8-21-19(25)18(7-14-29(2,27)28)24-15-16-5-3-4-6-17(16)20(24)26/h3-6,18H,7-15H2,1-2H3,(H,21,25)/t18-/m0/s1

Potential Energy
Epot(MMFF94)=106.027 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 422.55 g/mol
• logS: -1.97755
• SlogP: 0.0757
• Reactive groups: 0

Topological Properties

• Globularity: 0.0582793
• Sterimol/B1: 3.46908
• Sterimol/B2: 4.57996
• Sterimol/B3: 4.85779
• Sterimol/B4: 7.78812
• Sterimol/L: 19.479

Surface and Volume Properties

• Accessible surface: 726.257
• Positive charged surface: 515.027
• Negative charged surface: 211.23
• Volume: 397
• Hydrophobic surface: 593.073
• Hydrophilic surface: 133.184

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 6
• 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: 1