PUBCHEM-ZINC06185723

MMsINC code: MMs03586817

• Type: Neutral
• Formula: C₁₅H₂₅N₃O₄S₃
• SMILES: S1CC2NC(=O)NC2C1CCCCC(=O)NCCSSCCC(O)=O
• InChI: InChI=1/C15H25N3O4S3/c19-12(16-6-8-25-24-7-5-13(20)21)4-2-1-3-11-14-10(9-23-11)17-15(22)18-14/h10-11,14H,1-9H2,(H,16,19)(H,20,21)(H2,17,18,22)/t10-,11+,14+/m1/s1

Potential Energy
Epot(MMFF94)=28.4607 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 407.58 g/mol
• logS: -3.52713
• SlogP: 1.6845
• Reactive groups: 1

Topological Properties

• Globularity: 0.0279061
• Sterimol/B1: 2.50724
• Sterimol/B2: 3.56227
• Sterimol/B3: 4.07345
• Sterimol/B4: 6.29582
• Sterimol/L: 22.9862

Surface and Volume Properties

• Accessible surface: 693.746
• Positive charged surface: 456.182
• Negative charged surface: 237.564
• Volume: 358.75
• Hydrophobic surface: 325.929
• Hydrophilic surface: 367.817

Pharmacophoric Properties

• Hydrogen bond donors: 5
• Hydrogen bond acceptors: 4
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 3

Drug- and Lead-like Properties

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