PUBCHEM-ZINC04458970

MMsINC code: MMs03122163

• Type: Neutral
• Formula: C₁₇H₂₁N₅O₃S
• SMILES: S(C(CC)C(=O)NC(C(OC)=O)c1ccccc1)c1nc(N)cc(n1)N
• InChI: InChI=1/C17H21N5O3S/c1-3-11(26-17-20-12(18)9-13(19)21-17)15(23)22-14(16(24)25-2)10-7-5-4-6-8-10/h4-9,11,14H,3H2,1-2H3,(H,22,23)(H4,18,19,20,21)/t11-,14+/m0/s1

Potential Energy
Epot(MMFF94)=41.1362 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 375.453 g/mol
• logS: -4.85278
• SlogP: 1.6377
• Reactive groups: 0

Topological Properties

• Globularity: 0.110927
• Sterimol/B1: 2.48111
• Sterimol/B2: 3.76936
• Sterimol/B3: 4.01527
• Sterimol/B4: 10.9404
• Sterimol/L: 16.4132

Surface and Volume Properties

• Accessible surface: 622.788
• Positive charged surface: 416.585
• Negative charged surface: 206.202
• Volume: 345.875
• Hydrophobic surface: 393.111
• Hydrophilic surface: 229.677

Pharmacophoric Properties

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