PUBCHEM-ZINC05834641

MMsINC code: MMs03407321

• Type: Neutral
• Formula: C₁₉H₂₅N₃O₃S
• SMILES: S1C2N(C(C(=O)NCCC)C1(C)C)C(=O)C2NC(=O)Cc1ccccc1
• InChI: InChI=1/C19H25N3O3S/c1-4-10-20-16(24)15-19(2,3)26-18-14(17(25)22(15)18)21-13(23)11-12-8-6-5-7-9-12/h5-9,14-15,18H,4,10-11H2,1-3H3,(H,20,24)(H,21,23)/t14-,15+,18-/m1/s1

Potential Energy
Epot(MMFF94)=150.035 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 375.493 g/mol
• logS: -4.18532
• SlogP: 1.30237
• Reactive groups: 0

Topological Properties

• Globularity: 0.042549
• Sterimol/B1: 3.54771
• Sterimol/B2: 3.63193
• Sterimol/B3: 4.5113
• Sterimol/B4: 4.51245
• Sterimol/L: 20.906

Surface and Volume Properties

• Accessible surface: 634.436
• Positive charged surface: 363.517
• Negative charged surface: 236.561
• Volume: 356.25
• Hydrophobic surface: 446.462
• Hydrophilic surface: 187.974

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 3
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 3

Drug- and Lead-like Properties

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