IBS-ZINC03985164

MMsINC code: MMs01873344

• Type: Neutral
• Formula: C₂₀H₂₄N₄O₃S
• SMILES: S=C1NC(=O)C(C2NCCc3c2[nH]c2c3cc(OC)cc2)C(=O)N1CCCC
• InChI: InChI=1/C20H24N4O3S/c1-3-4-9-24-19(26)15(18(25)23-20(24)28)17-16-12(7-8-21-17)13-10-11(27-2)5-6-14(13)22-16/h5-6,10,15,17,21-22H,3-4,7-9H2,1-2H3,(H,23,25,28)/t15-,17-/m1/s1

Potential Energy
Epot(MMFF94)=48.4139 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 400.503 g/mol
• logS: -4.68767
• SlogP: 2.11837
• Reactive groups: 0

Topological Properties

• Globularity: 0.161733
• Sterimol/B1: 2.50556
• Sterimol/B2: 4.3544
• Sterimol/B3: 4.66898
• Sterimol/B4: 10.0286
• Sterimol/L: 16.8632

Surface and Volume Properties

• Accessible surface: 637.526
• Positive charged surface: 433.825
• Negative charged surface: 198.701
• Volume: 367.5
• Hydrophobic surface: 431.752
• Hydrophilic surface: 205.774

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 5
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 2

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 0
• Oprea's lead like rule: 1