ENAMINE-ZINC06566405

MMsINC code: MMs01675443

• Type: Neutral
• Formula: C₁₇H₂₈N₄O₄S₂
• SMILES: S(=O)(=O)(N(CC)CC)c1cc(NC(=O)C(NC(=O)N)CCSC)ccc1C
• InChI: InChI=1/C17H28N4O4S2/c1-5-21(6-2)27(24,25)15-11-13(8-7-12(15)3)19-16(22)14(9-10-26-4)20-17(18)23/h7-8,11,14H,5-6,9-10H2,1-4H3,(H,19,22)(H3,18,20,23)/t14-/m1/s1

Potential Energy
Epot(MMFF94)=53.29 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 416.567 g/mol
• logS: -3.62885
• SlogP: 1.75402
• Reactive groups: 0

Topological Properties

• Globularity: 0.0863652
• Sterimol/B1: 2.4756
• Sterimol/B2: 4.35161
• Sterimol/B3: 6.16883
• Sterimol/B4: 7.3961
• Sterimol/L: 15.7845

Surface and Volume Properties

• Accessible surface: 690.652
• Positive charged surface: 439.969
• Negative charged surface: 250.683
• Volume: 380.25
• Hydrophobic surface: 428.928
• Hydrophilic surface: 261.724

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