BACHEM-ZINC04899864

MMsINC code: MMs00485428

• Type: Neutral
• Formula: C₁₅H₂₁N₃O₄S₂
• SMILES: S(CCC(NC(=O)c1cc(NC(=O)C(N)CS)ccc1)C(O)=O)C
• InChI: InChI=1/C15H21N3O4S2/c1-24-6-5-12(15(21)22)18-13(19)9-3-2-4-10(7-9)17-14(20)11(16)8-23/h2-4,7,11-12,23H,5-6,8,16H2,1H3,(H,17,20)(H,18,19)(H,21,22)/t11-,12-/m0/s1

Potential Energy
Epot(MMFF94)=90.7228 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 371.482 g/mol
• logS: -3.60241
• SlogP: 0.8183
• Reactive groups: 1

Topological Properties

• Globularity: 0.0684346
• Sterimol/B1: 2.17345
• Sterimol/B2: 2.50379
• Sterimol/B3: 5.69903
• Sterimol/B4: 8.36432
• Sterimol/L: 19.2754

Surface and Volume Properties

• Accessible surface: 645.147
• Positive charged surface: 371.088
• Negative charged surface: 274.059
• Volume: 332.5
• Hydrophobic surface: 353.181
• Hydrophilic surface: 291.966

Pharmacophoric Properties

• Hydrogen bond donors: 5
• 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