PUBCHEM-ZINC05670264

MMsINC code: MMs03341669

• Type: Neutral
• Formula: C₅H₇ClN₄S
• SMILES: ClCc1nc(sc1)N=C(N)N
• InChI: InChI=1/C5H7ClN4S/c6-1-3-2-11-5(9-3)10-4(7)8/h2H,1H2,(H4,7,8,9,10)

Potential Energy
Epot(MMFF94)=-6.57847 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 190.658 g/mol
• logS: -2.09807
• SlogP: 1.0532
• Reactive groups: 1

Topological Properties

• Globularity: 0.10934
• Sterimol/B1: 2.51146
• Sterimol/B2: 3.00229
• Sterimol/B3: 3.42912
• Sterimol/B4: 5.33346
• Sterimol/L: 11.101

Surface and Volume Properties

• Accessible surface: 362.774
• Positive charged surface: 182.868
• Negative charged surface: 179.906
• Volume: 155.25
• Hydrophobic surface: 123.607
• Hydrophilic surface: 239.167

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 2
• 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