ENAMINE-ZINC03192044

MMsINC code: MMs01301575

• Type: Neutral
• Formula: C₂₀H₂₁N₅O₂S
• SMILES: s1cccc1C(=O)NC(Cc1c2c([nH]c1)cccc2)C(=O)N\N=C/1\NCCC\1
• InChI: InChI=1/C20H21N5O2S/c26-19(25-24-18-8-3-9-21-18)16(23-20(27)17-7-4-10-28-17)11-13-12-22-15-6-2-1-5-14(13)15/h1-2,4-7,10,12,16,22H,3,8-9,11H2,(H,21,24)(H,23,27)(H,25,26)/t16-/m0/s1

Potential Energy
Epot(MMFF94)=107.39 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 395.487 g/mol
• logS: -4.24131
• SlogP: 2.38357
• Reactive groups: 0

Topological Properties

• Globularity: 0.0369652
• Sterimol/B1: 2.44903
• Sterimol/B2: 4.59862
• Sterimol/B3: 5.28933
• Sterimol/B4: 6.88415
• Sterimol/L: 17.5385

Surface and Volume Properties

• Accessible surface: 642.352
• Positive charged surface: 396.566
• Negative charged surface: 242.989
• Volume: 364.5
• Hydrophobic surface: 466.126
• Hydrophilic surface: 176.226

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 3
• 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