NCID-ZINC05579304

MMsINC code: MMs02477553

• Type: Neutral
• Formula: C₂₁H₂₇N₃O₃S₂
• SMILES: S(CCC(NC(=O)c1ccc(NCC(N)CS)cc1-c1ccccc1)C(O)=O)C
• InChI: InChI=1/C21H27N3O3S2/c1-29-10-9-19(21(26)27)24-20(25)17-8-7-16(23-12-15(22)13-28)11-18(17)14-5-3-2-4-6-14/h2-8,11,15,19,23,28H,9-10,12-13,22H2,1H3,(H,24,25)(H,26,27)/t15-,19+/m1/s1

Potential Energy
Epot(MMFF94)=115.381 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 433.597 g/mol
• logS: -5.62316
• SlogP: 2.9587
• Reactive groups: 1

Topological Properties

• Globularity: 0.112743
• Sterimol/B1: 2.08986
• Sterimol/B2: 2.4658
• Sterimol/B3: 7.63571
• Sterimol/B4: 11.889
• Sterimol/L: 18.0005

Surface and Volume Properties

• Accessible surface: 753.12
• Positive charged surface: 465.627
• Negative charged surface: 285.341
• Volume: 410.375
• Hydrophobic surface: 505.723
• Hydrophilic surface: 247.397

Pharmacophoric Properties

• Hydrogen bond donors: 5
• Hydrogen bond acceptors: 4
• 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: 1