IBS-ZINC04090197

MMsINC code: MMs01880371

• Type: Neutral
• Formula: C₁₈H₃₃N₃O₄S
• SMILES: S(CCC(NC(=O)C1CCC(CC1)CNC(=O)C(N)C(C)C)C(O)=O)C
• InChI: InChI=1/C18H33N3O4S/c1-11(2)15(19)17(23)20-10-12-4-6-13(7-5-12)16(22)21-14(18(24)25)8-9-26-3/h11-15H,4-10,19H2,1-3H3,(H,20,23)(H,21,22)(H,24,25)/t12-,13-,14-,15-/m1/s1

Potential Energy
Epot(MMFF94)=60.95 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 387.545 g/mol
• logS: -2.33601
• SlogP: 1.2148
• Reactive groups: 0

Topological Properties

• Globularity: 0.0718961
• Sterimol/B1: 2.77916
• Sterimol/B2: 4.86647
• Sterimol/B3: 5.96897
• Sterimol/B4: 5.99874
• Sterimol/L: 19.6732

Surface and Volume Properties

• Accessible surface: 700.887
• Positive charged surface: 485.323
• Negative charged surface: 215.564
• Volume: 381
• Hydrophobic surface: 432.286
• Hydrophilic surface: 268.601

Pharmacophoric Properties

• Hydrogen bond donors: 5
• Hydrogen bond acceptors: 5
• 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