PUBCHEM-ZINC06912735

MMsINC code: MMs03902077

• Type: Neutral
• Formula: C₁₉H₂₅N₃O₄S
• SMILES: S(CCC(NC(=O)C(NC(=O)c1n(c2c(cc(cc2)C)c1)C)C)C(O)=O)C
• InChI: InChI=1/C19H25N3O4S/c1-11-5-6-15-13(9-11)10-16(22(15)3)18(24)20-12(2)17(23)21-14(19(25)26)7-8-27-4/h5-6,9-10,12,14H,7-8H2,1-4H3,(H,20,24)(H,21,23)(H,25,26)/t12-,14+/m0/s1

Potential Energy
Epot(MMFF94)=58.2833 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 391.492 g/mol
• logS: -4.03103
• SlogP: 2.28672
• Reactive groups: 0

Topological Properties

• Globularity: 0.0959576
• Sterimol/B1: 2.11743
• Sterimol/B2: 3.85311
• Sterimol/B3: 6.4533
• Sterimol/B4: 7.41563
• Sterimol/L: 19.5923

Surface and Volume Properties

• Accessible surface: 691.688
• Positive charged surface: 419.394
• Negative charged surface: 267.258
• Volume: 373.125
• Hydrophobic surface: 480.879
• Hydrophilic surface: 210.809

Pharmacophoric Properties

• Hydrogen bond donors: 4
• 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