PUBCHEM-ZINC03654884

MMsINC code: MMs03035137

• Type: Neutral
• Formula: C₁₇H₂₆N₄O₃S₂
• SMILES: S(=O)(=O)(N)c1ccc(cc1)CCNC(=O)CN1C(CC(NC1=S)(C)C)C
• InChI: InChI=1/C17H26N4O3S2/c1-12-10-17(2,3)20-16(25)21(12)11-15(22)19-9-8-13-4-6-14(7-5-13)26(18,23)24/h4-7,12H,8-11H2,1-3H3,(H,19,22)(H,20,25)(H2,18,23,24)/t12-/m1/s1

Potential Energy
Epot(MMFF94)=45.2902 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 398.552 g/mol
• logS: -4.51271
• SlogP: 0.73997
• Reactive groups: 0

Topological Properties

• Globularity: 0.0619168
• Sterimol/B1: 2.47075
• Sterimol/B2: 3.18202
• Sterimol/B3: 5.28813
• Sterimol/B4: 7.32371
• Sterimol/L: 20.0932

Surface and Volume Properties

• Accessible surface: 664.671
• Positive charged surface: 396.06
• Negative charged surface: 268.611
• Volume: 363.375
• Hydrophobic surface: 364.796
• Hydrophilic surface: 299.875

Pharmacophoric Properties

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