ENAMINE-ZINC06053814

MMsINC code: MMs01652319

• Type: Neutral
• Formula: C₂₂H₂₅N₃O₃S
• SMILES: S(=O)(=O)(N(C)C)c1cc(NC(=O)c2cc3c4CC(CCc4[nH]c3cc2)C)ccc1
• InChI: InChI=1/C22H25N3O3S/c1-14-7-9-20-18(11-14)19-12-15(8-10-21(19)24-20)22(26)23-16-5-4-6-17(13-16)29(27,28)25(2)3/h4-6,8,10,12-14,24H,7,9,11H2,1-3H3,(H,23,26)/t14-/m1/s1

Potential Energy
Epot(MMFF94)=73.4697 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 411.526 g/mol
• logS: -5.16236
• SlogP: 3.79524
• Reactive groups: 0

Topological Properties

• Globularity: 0.0175334
• Sterimol/B1: 2.95309
• Sterimol/B2: 3.45083
• Sterimol/B3: 3.70399
• Sterimol/B4: 7.28907
• Sterimol/L: 20.9065

Surface and Volume Properties

• Accessible surface: 679.144
• Positive charged surface: 458.128
• Negative charged surface: 216.216
• Volume: 385.375
• Hydrophobic surface: 536.004
• Hydrophilic surface: 143.14

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 3
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 1

Drug- and Lead-like Properties

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