ENAMINE-ZINC05656541

MMsINC code: MMs01631008

• Type: Neutral
• Formula: C₁₆H₂₅N₃O₂S₂
• SMILES: S(=O)(=O)(N(C)C)c1cc(NC(=S)NC2CCCCC2C)ccc1
• InChI: InChI=1/C16H25N3O2S2/c1-12-7-4-5-10-15(12)18-16(22)17-13-8-6-9-14(11-13)23(20,21)19(2)3/h6,8-9,11-12,15H,4-5,7,10H2,1-3H3,(H2,17,18,22)/t12-,15+/m0/s1

Potential Energy
Epot(MMFF94)=73.8094 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 355.527 g/mol
• logS: -4.2313
• SlogP: 2.802
• Reactive groups: 0

Topological Properties

• Globularity: 0.0731123
• Sterimol/B1: 2.46293
• Sterimol/B2: 2.63398
• Sterimol/B3: 5.67409
• Sterimol/B4: 6.9573
• Sterimol/L: 17.0434

Surface and Volume Properties

• Accessible surface: 596.032
• Positive charged surface: 404.956
• Negative charged surface: 191.075
• Volume: 333
• Hydrophobic surface: 456.116
• Hydrophilic surface: 139.916

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 3
• 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