PUBCHEM-ZINC02891218

MMsINC code: MMs02955229

• Type: Neutral
• Formula: C₁₂H₁₅N₅O₃S₃
• SMILES: s1c(nnc1SC(CC)C(=O)Nc1ccc(S(=O)(=O)N)cc1)N
• InChI: InChI=1/C12H15N5O3S3/c1-2-9(21-12-17-16-11(13)22-12)10(18)15-7-3-5-8(6-4-7)23(14,19)20/h3-6,9H,2H2,1H3,(H2,13,16)(H,15,18)(H2,14,19,20)/t9-/m1/s1

Potential Energy
Epot(MMFF94)=30.7643 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 373.482 g/mol
• logS: -5.41913
• SlogP: 1.2771
• Reactive groups: 0

Topological Properties

• Globularity: 0.0788757
• Sterimol/B1: 2.56999
• Sterimol/B2: 3.68829
• Sterimol/B3: 3.80761
• Sterimol/B4: 10.2647
• Sterimol/L: 15.1356

Surface and Volume Properties

• Accessible surface: 588.987
• Positive charged surface: 305.924
• Negative charged surface: 283.063
• Volume: 302.5
• Hydrophobic surface: 267.161
• Hydrophilic surface: 321.826

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 5
• 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