PUBCHEM-ZINC06202245

MMsINC code: MMs03609812

• Type: Neutral
• Formula: C₁₈H₂₉N₃O₄S
• SMILES: S1CCN=C1NC(=O)C(NC(=O)CC1C2CCC(C)(C1O)C2(C)C)CO
• InChI: InChI=1/C18H29N3O4S/c1-17(2)11-4-5-18(17,3)14(24)10(11)8-13(23)20-12(9-22)15(25)21-16-19-6-7-26-16/h10-12,14,22,24H,4-9H2,1-3H3,(H,20,23)(H,19,21,25)/t10-,11+,12+,14-,18-/m1/s1

Potential Energy
Epot(MMFF94)=126.918 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 383.513 g/mol
• logS: -3.76892
• SlogP: 0.5058
• Reactive groups: 0

Topological Properties

• Globularity: 0.0591188
• Sterimol/B1: 2.39248
• Sterimol/B2: 3.86011
• Sterimol/B3: 4.07449
• Sterimol/B4: 6.26771
• Sterimol/L: 18.6063

Surface and Volume Properties

• Accessible surface: 626.332
• Positive charged surface: 460.41
• Negative charged surface: 165.922
• Volume: 357.25
• Hydrophobic surface: 372.82
• Hydrophilic surface: 253.512

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 5
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 5

Drug- and Lead-like Properties

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