CHEMDIV-ZINC06748303

MMsINC code: MMs01010642

• Type: Neutral
• Formula: C₁₈H₁₉N₃O₄S
• SMILES: S(CC=C)C=1NC(=O)C2=C(NC(=O)CC2c2cc(OCC)c(O)cc2)N=1
• InChI: InChI=1/C18H19N3O4S/c1-3-7-26-18-20-16-15(17(24)21-18)11(9-14(23)19-16)10-5-6-12(22)13(8-10)25-4-2/h3,5-6,8,11,22H,1,4,7,9H2,2H3,(H2,19,20,21,23,24)/t11-/m0/s1

Potential Energy
Epot(MMFF94)=27.5728 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 373.433 g/mol
• logS: -4.49792
• SlogP: 2.011
• Reactive groups: 0

Topological Properties

• Globularity: 0.126348
• Sterimol/B1: 2.76022
• Sterimol/B2: 4.15701
• Sterimol/B3: 5.48538
• Sterimol/B4: 7.03476
• Sterimol/L: 18.5465

Surface and Volume Properties

• Accessible surface: 627.29
• Positive charged surface: 389.094
• Negative charged surface: 238.196
• Volume: 333.25
• Hydrophobic surface: 312.632
• Hydrophilic surface: 314.658

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 5
• 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