PUBCHEM-ZINC03871758

MMsINC code: MMs03080692

• Type: Neutral
• Formula: C₂₅H₃₄N₆O₅S
• SMILES: S(=O)(=O)(NC(C(=O)N1CCCC1CNC(=O)C1CCCN(C1)C(N)=N)CO)c1cc2c(cc1)cccc2
• InChI: InChI=1/C25H34N6O5S/c26-25(27)30-11-3-7-19(15-30)23(33)28-14-20-8-4-12-31(20)24(34)22(16-32)29-37(35,36)21-10-9-17-5-1-2-6-18(17)13-21/h1-2,5-6,9-10,13,19-20,22,29,32H,3-4,7-8,11-12,14-16H2,(H3,26,27)(H,28,33)/t19-,20-,22-/m1/s1

Potential Energy
Epot(MMFF94)=47.5787 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 530.65 g/mol
• logS: -4.21314
• SlogP: 0.19167
• Reactive groups: 0

Topological Properties

• Globularity: 0.0607982
• Sterimol/B1: 2.78515
• Sterimol/B2: 3.44562
• Sterimol/B3: 6.90869
• Sterimol/B4: 7.56469
• Sterimol/L: 22.9007

Surface and Volume Properties

• Accessible surface: 826.14
• Positive charged surface: 537.652
• Negative charged surface: 280.159
• Volume: 483.125
• Hydrophobic surface: 523.589
• Hydrophilic surface: 302.551

Pharmacophoric Properties

• Hydrogen bond donors: 5
• Hydrogen bond acceptors: 6
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 3

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 0
• Violations of Lipinski's rule: 2
• Oprea's lead like rule: 0