SIAL-ZINC05349696

MMsINC code: MMs03929948

• Type: Neutral
• Formula: C₁₉H₂₁N₅O₃S
• SMILES: S(CCCCC(=O)NC(Cc1ccccc1)C(O)=O)c1ncnc2[nH]cnc12
• InChI: InChI=1/C19H21N5O3S/c25-15(24-14(19(26)27)10-13-6-2-1-3-7-13)8-4-5-9-28-18-16-17(21-11-20-16)22-12-23-18/h1-3,6-7,11-12,14H,4-5,8-10H2,(H,24,25)(H,26,27)(H,20,21,22,23)/t14-/m0/s1

Potential Energy
Epot(MMFF94)=66.5005 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 399.475 g/mol
• logS: -5.08784
• SlogP: 2.42737
• Reactive groups: 0

Topological Properties

• Globularity: 0.0498458
• Sterimol/B1: 2.53036
• Sterimol/B2: 3.82397
• Sterimol/B3: 4.05055
• Sterimol/B4: 9.28018
• Sterimol/L: 19.4826

Surface and Volume Properties

• Accessible surface: 694.93
• Positive charged surface: 468.255
• Negative charged surface: 226.675
• Volume: 365.5
• Hydrophobic surface: 431.694
• Hydrophilic surface: 263.236

Pharmacophoric Properties

• Hydrogen bond donors: 6
• Hydrogen bond acceptors: 7
• 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