NIH-ZINC04196636

MMsINC code: MMs02533448

• Type: Neutral
• Formula: C₂₀H₂₇N₅O₂S₂
• SMILES: s1cccc1C(=O)NC(C)c1nnc(SCC(=O)NC2CCCCC2)n1CC=C
• InChI: InChI=1/C20H27N5O2S2/c1-3-11-25-18(14(2)21-19(27)16-10-7-12-28-16)23-24-20(25)29-13-17(26)22-15-8-5-4-6-9-15/h3,7,10,12,14-15H,1,4-6,8-9,11,13H2,2H3,(H,21,27)(H,22,26)/t14-/m1/s1

Potential Energy
Epot(MMFF94)=33.0279 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 433.601 g/mol
• logS: -5.5202
• SlogP: 3.9195
• Reactive groups: 0

Topological Properties

• Globularity: 0.0502174
• Sterimol/B1: 2.10738
• Sterimol/B2: 4.25947
• Sterimol/B3: 7.29772
• Sterimol/B4: 7.59955
• Sterimol/L: 22.4191

Surface and Volume Properties

• Accessible surface: 744.557
• Positive charged surface: 446.198
• Negative charged surface: 298.359
• Volume: 410.25
• Hydrophobic surface: 533.157
• Hydrophilic surface: 211.4

Pharmacophoric Properties

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