ENAMINE-ZINC06881399

MMsINC code: MMs01709677

• Type: Neutral
• Formula: C₂₁H₃₄N₃O₃S+
• SMILES: S(=O)(=O)(N1CC[NH+](CC1)CC(=O)NC1CCCCC1C)c1ccc(cc1C)C
• InChI: InChI=1/C21H33N3O3S/c1-16-8-9-20(18(3)14-16)28(26,27)24-12-10-23(11-13-24)15-21(25)22-19-7-5-4-6-17(19)2/h8-9,14,17,19H,4-7,10-13,15H2,1-3H3,(H,22,25)/p+1/t17-,19-/m1/s1

Potential Energy
Epot(MMFF94)=68.7228 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 408.587 g/mol
• logS: -3.80065
• SlogP: 0.88754
• Reactive groups: 0

Topological Properties

• Globularity: 0.0498916
• Sterimol/B1: 2.85403
• Sterimol/B2: 3.64021
• Sterimol/B3: 5.15577
• Sterimol/B4: 6.86484
• Sterimol/L: 21.1802

Surface and Volume Properties

• Accessible surface: 700.098
• Positive charged surface: 501.698
• Negative charged surface: 198.4
• Volume: 409.25
• Hydrophobic surface: 575.496
• Hydrophilic surface: 124.602

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 3
• Acid groups: 0
• Basic groups: 1
• 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