PUBCHEM-ZINC03871757

MMsINC code: MMs03080691

• 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)=48.6011 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: 0.417182
• Sterimol/B1: 2.23029
• Sterimol/B2: 3.45045
• Sterimol/B3: 7.27338
• Sterimol/B4: 10.5699
• Sterimol/L: 14.3112

Surface and Volume Properties

• Accessible surface: 741.549
• Positive charged surface: 481.722
• Negative charged surface: 251.917
• Volume: 483.25
• Hydrophobic surface: 495.659
• Hydrophilic surface: 245.89

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