PUBCHEM-ZINC02835587

MMsINC code: MMs02933949

• Type: Neutral
• Formula: C₁₅H₁₈N₄O₄S₃
• SMILES: S(=O)(=O)(N)c1ccc(cc1)CCNC(=S)Nc1ccc(S(=O)(=O)N)cc1
• InChI: InChI=1/C15H18N4O4S3/c16-25(20,21)13-5-1-11(2-6-13)9-10-18-15(24)19-12-3-7-14(8-4-12)26(17,22)23/h1-8H,9-10H2,(H2,16,20,21)(H2,17,22,23)(H2,18,19,24)

Potential Energy
Epot(MMFF94)=47.3004 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 414.531 g/mol
• logS: -4.92742
• SlogP: 0.51047
• Reactive groups: 0

Topological Properties

• Globularity: 0.0326754
• Sterimol/B1: 2.76698
• Sterimol/B2: 3.17671
• Sterimol/B3: 4.71935
• Sterimol/B4: 5.21468
• Sterimol/L: 21.8122

Surface and Volume Properties

• Accessible surface: 650.024
• Positive charged surface: 337.149
• Negative charged surface: 312.875
• Volume: 336.5
• Hydrophobic surface: 295.536
• Hydrophilic surface: 354.488

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 5
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 0

Drug- and Lead-like Properties

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