PUBCHEM-ZINC05140669

MMsINC code: MMs03212387

• Type: Neutral
• Formula: C₁₈H₂₅N₅O₄S
• SMILES: S(=O)(=O)(NC(CCCN=C(N)N)C(O)=O)c1c2c(ccc1)c(N(C)C)ccc2
• InChI: InChI=1/C18H25N5O4S/c1-23(2)15-9-3-7-13-12(15)6-4-10-16(13)28(26,27)22-14(17(24)25)8-5-11-21-18(19)20/h3-4,6-7,9-10,14,22H,5,8,11H2,1-2H3,(H,24,25)(H4,19,20,21)/t14-/m1/s1

Potential Energy
Epot(MMFF94)=75.2167 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 407.495 g/mol
• logS: -3.74807
• SlogP: 0.6909
• Reactive groups: 0

Topological Properties

• Globularity: 0.172622
• Sterimol/B1: 2.18459
• Sterimol/B2: 5.84479
• Sterimol/B3: 6.05347
• Sterimol/B4: 6.33012
• Sterimol/L: 14.9422

Surface and Volume Properties

• Accessible surface: 591.187
• Positive charged surface: 411.49
• Negative charged surface: 175.457
• Volume: 368.125
• Hydrophobic surface: 331.301
• Hydrophilic surface: 259.886

Pharmacophoric Properties

• Hydrogen bond donors: 5
• 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