CHEMDIV-ZINC04598411

MMsINC code: MMs00938988

• 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)=79.4934 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: 0.0343358
• Sterimol/B1: 3.2256
• Sterimol/B2: 3.56178
• Sterimol/B3: 4.3821
• Sterimol/B4: 5.72185
• Sterimol/L: 21.2519

Surface and Volume Properties

• Accessible surface: 679.783
• Positive charged surface: 420.353
• Negative charged surface: 259.431
• Volume: 383.875
• Hydrophobic surface: 468.213
• Hydrophilic surface: 211.57

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