ASINEX-ZINC04858960

MMsINC code: MMs00386319

• Type: Neutral
• Formula: C₂₀H₂₁ClN₄OS
• SMILES: Clc1cc2nc([nH]c2cc1)C1CCCN(C1)C(=S)Nc1cc(OC)ccc1
• InChI: InChI=1/C20H21ClN4OS/c1-26-16-6-2-5-15(11-16)22-20(27)25-9-3-4-13(12-25)19-23-17-8-7-14(21)10-18(17)24-19/h2,5-8,10-11,13H,3-4,9,12H2,1H3,(H,22,27)(H,23,24)/t13-/m1/s1

Potential Energy
Epot(MMFF94)=110.729 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 400.934 g/mol
• logS: -6.06828
• SlogP: 4.8013
• Reactive groups: 0

Topological Properties

• Globularity: 0.0440577
• Sterimol/B1: 3.38581
• Sterimol/B2: 3.70626
• Sterimol/B3: 4.46969
• Sterimol/B4: 6.07778
• Sterimol/L: 21.8283

Surface and Volume Properties

• Accessible surface: 662.298
• Positive charged surface: 389.852
• Negative charged surface: 272.446
• Volume: 365.5
• Hydrophobic surface: 556.007
• Hydrophilic surface: 106.291

Pharmacophoric Properties

• Hydrogen bond donors: 3
• 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