COMGENEX-ZINC06690531

MMsINC code: MMs01185954

• Type: Neutral
• Formula: C₁₇H₂₂N₄O₃S
• SMILES: S=C(NCc1nc2cc(ccc2n1CC1OCCC1)C(O)=O)NCC
• InChI: InChI=1/C17H22N4O3S/c1-2-18-17(25)19-9-15-20-13-8-11(16(22)23)5-6-14(13)21(15)10-12-4-3-7-24-12/h5-6,8,12H,2-4,7,9-10H2,1H3,(H,22,23)(H2,18,19,25)/t12-/m1/s1

Potential Energy
Epot(MMFF94)=36.7347 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 362.454 g/mol
• logS: -3.72603
• SlogP: 2.4303
• Reactive groups: 1

Topological Properties

• Globularity: 0.086625
• Sterimol/B1: 2.18405
• Sterimol/B2: 2.8062
• Sterimol/B3: 6.0695
• Sterimol/B4: 7.37784
• Sterimol/L: 17.8768

Surface and Volume Properties

• Accessible surface: 598.834
• Positive charged surface: 394.486
• Negative charged surface: 204.348
• Volume: 338.125
• Hydrophobic surface: 369.906
• Hydrophilic surface: 228.928

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 5
• 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