PUBCHEM-ZINC02047512

MMsINC code: MMs02865420

• Type: Neutral
• Formula: C₁₂H₁₇N₃O₃S₂
• SMILES: S(=O)(=O)(N)c1ccc(cc1)C(=O)NCCCCNC=S
• InChI: InChI=1/C12H17N3O3S2/c13-20(17,18)11-5-3-10(4-6-11)12(16)15-8-2-1-7-14-9-19/h3-6,9H,1-2,7-8H2,(H,14,19)(H,15,16)(H2,13,17,18)

Potential Energy
Epot(MMFF94)=19.5086 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 315.418 g/mol
• logS: -3.46497
• SlogP: 0.3908
• Reactive groups: 0

Topological Properties

• Globularity: 0.0187848
• Sterimol/B1: 2.6275
• Sterimol/B2: 2.84689
• Sterimol/B3: 3.2207
• Sterimol/B4: 6.54007
• Sterimol/L: 18.9601

Surface and Volume Properties

• Accessible surface: 558.207
• Positive charged surface: 321.272
• Negative charged surface: 236.935
• Volume: 276.5
• Hydrophobic surface: 274.106
• Hydrophilic surface: 284.101

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 4
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 0

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 0
• Oprea's lead like rule: 1