BACHEM-ZINC04899522

MMsINC code: MMs00484984

• Type: Neutral
• Formula: C₁₈H₂₆N₄O₅S
• SMILES: S(CCC(NC(=O)C(NC(=O)CNC(=O)CN)Cc1ccccc1)C(O)=O)C
• InChI: InChI=1/C18H26N4O5S/c1-28-8-7-13(18(26)27)22-17(25)14(9-12-5-3-2-4-6-12)21-16(24)11-20-15(23)10-19/h2-6,13-14H,7-11,19H2,1H3,(H,20,23)(H,21,24)(H,22,25)(H,26,27)/t13-,14-/m0/s1

Potential Energy
Epot(MMFF94)=104.572 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 410.495 g/mol
• logS: -2.81847
• SlogP: -0.88873
• Reactive groups: 0

Topological Properties

• Globularity: 0.160513
• Sterimol/B1: 2.3854
• Sterimol/B2: 2.56292
• Sterimol/B3: 7.55671
• Sterimol/B4: 7.97063
• Sterimol/L: 18.4184

Surface and Volume Properties

• Accessible surface: 699.301
• Positive charged surface: 454.164
• Negative charged surface: 245.137
• Volume: 380
• Hydrophobic surface: 409.55
• Hydrophilic surface: 289.751

Pharmacophoric Properties

• Hydrogen bond donors: 6
• Hydrogen bond acceptors: 6
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 2

Drug- and Lead-like Properties

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