ANALYTICONDISCOVERY-ZINC03841155

MMsINC code: MMs00027972

• Type: Neutral
• Formula: C₁₈H₂₃N₃O₄S
• SMILES: S(CC(=O)NC1CC2N(CC1)C(=O)C(NC2=O)Cc1ccc(O)cc1)C
• InChI: InChI=1/C18H23N3O4S/c1-26-10-16(23)19-12-6-7-21-15(9-12)17(24)20-14(18(21)25)8-11-2-4-13(22)5-3-11/h2-5,12,14-15,22H,6-10H2,1H3,(H,19,23)(H,20,24)/t12-,14+,15-/m0/s1

Potential Energy
Epot(MMFF94)=120.267 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 377.465 g/mol
• logS: -3.16278
• SlogP: 0.27187
• Reactive groups: 0

Topological Properties

• Globularity: 0.0315428
• Sterimol/B1: 3.3262
• Sterimol/B2: 3.45091
• Sterimol/B3: 3.50849
• Sterimol/B4: 6.27701
• Sterimol/L: 20.7267

Surface and Volume Properties

• Accessible surface: 633.938
• Positive charged surface: 390.595
• Negative charged surface: 243.343
• Volume: 344.625
• Hydrophobic surface: 408.298
• Hydrophilic surface: 225.64

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 4
• 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