PUBCHEM-ZINC03871754

MMsINC code: MMs03080686

• Type: Ionized
• Formula: C₂₃H₃₃N₆O₅S+
• SMILES: S(=O)(=O)(NC(C(=O)N1CCCC1CNC(=O)CCCNC(=[NH2+])N)CO)c1cc2c(cc1)cccc2
• InChI: InChI=1/C23H32N6O5S/c24-23(25)26-11-3-8-21(31)27-14-18-7-4-12-29(18)22(32)20(15-30)28-35(33,34)19-10-9-16-5-1-2-6-17(16)13-19/h1-2,5-6,9-10,13,18,20,28,30H,3-4,7-8,11-12,14-15H2,(H,27,31)(H4,24,25,26)/p+1/t18-,20-/m1/s1

Potential Energy
Epot(MMFF94)=-25.1318 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 505.62 g/mol
• logS: -4.06957
• SlogP: -1.9702
• Reactive groups: 0

Topological Properties

• Globularity: 0.0478954
• Sterimol/B1: 2.70145
• Sterimol/B2: 3.05441
• Sterimol/B3: 6.2393
• Sterimol/B4: 10.1924
• Sterimol/L: 21.7391

Surface and Volume Properties

• Accessible surface: 821.007
• Positive charged surface: 549.812
• Negative charged surface: 263.555
• Volume: 468
• Hydrophobic surface: 505.584
• Hydrophilic surface: 315.423

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 5
• Acid groups: 0
• Basic groups: 3
• Chiral centers: 2

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 0
• Violations of Lipinski's rule: 3
• Oprea's lead like rule: 0