NCID-ZINC01575650

MMsINC code: MMs02234404

• Type: Neutral
• Formula: C₁₇H₁₇N₅O₄S
• SMILES: S=C1N=CNc2n(cnc12)CCCCC(=O)Nc1cc(O)c(cc1)C(O)=O
• InChI: InChI=1/C17H17N5O4S/c23-12-7-10(4-5-11(12)17(25)26)21-13(24)3-1-2-6-22-9-20-14-15(22)18-8-19-16(14)27/h4-5,7-9,23H,1-3,6H2,(H,21,24)(H,25,26)(H,18,19,27)

Potential Energy
Epot(MMFF94)=90.3052 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 387.42 g/mol
• logS: -4.19276
• SlogP: 2.4916
• Reactive groups: 0

Topological Properties

• Globularity: 0.0388686
• Sterimol/B1: 3.47735
• Sterimol/B2: 3.55231
• Sterimol/B3: 3.69963
• Sterimol/B4: 4.53159
• Sterimol/L: 22.0367

Surface and Volume Properties

• Accessible surface: 646.529
• Positive charged surface: 405.476
• Negative charged surface: 241.053
• Volume: 338.5
• Hydrophobic surface: 312.539
• Hydrophilic surface: 333.99

Pharmacophoric Properties

• Hydrogen bond donors: 5
• Hydrogen bond acceptors: 7
• 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