CHEMDIV-ZINC04598409

MMsINC code: MMs00938986

• Type: Neutral
• Formula: C₂₀H₂₇N₃O₃S₂
• SMILES: S1C2C(N=C1Nc1ccc(cc1)C(=O)NC1CCCC(C)C1C)CS(=O)(=O)C2
• InChI: InChI=1/C20H27N3O3S2/c1-12-4-3-5-16(13(12)2)22-19(24)14-6-8-15(9-7-14)21-20-23-17-10-28(25,26)11-18(17)27-20/h6-9,12-13,16-18H,3-5,10-11H2,1-2H3,(H,21,23)(H,22,24)/t12-,13+,16-,17+,18-/m0/s1

Potential Energy
Epot(MMFF94)=81.7371 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 421.586 g/mol
• logS: -5.47269
• SlogP: 2.9214
• Reactive groups: 0

Topological Properties

• Globularity: 0.0649267
• Sterimol/B1: 2.4024
• Sterimol/B2: 3.21513
• Sterimol/B3: 4.88295
• Sterimol/B4: 6.25743
• Sterimol/L: 19.6684

Surface and Volume Properties

• Accessible surface: 669.146
• Positive charged surface: 411.158
• Negative charged surface: 257.988
• Volume: 382.25
• Hydrophobic surface: 461.75
• Hydrophilic surface: 207.396

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 4
• 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