ENAMINE-ZINC03572037

MMsINC code: MMs01514310

• Type: Neutral
• Formula: C₂₃H₂₇N₄O₃S₂+
• SMILES: s1c2CCCCc2c2c1N=C(NC2=O)C[NH+]1CCN(S(=O)(=O)\C=C\c2ccccc2)CC1
• InChI: InChI=1/C23H26N4O3S2/c28-22-21-18-8-4-5-9-19(18)31-23(21)25-20(24-22)16-26-11-13-27(14-12-26)32(29,30)15-10-17-6-2-1-3-7-17/h1-3,6-7,10,15H,4-5,8-9,11-14,16H2,(H,24,25,28)/p+1/b15-10+

Potential Energy
Epot(MMFF94)=63.4536 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 471.626 g/mol
• logS: -5.19212
• SlogP: 1.60144
• Reactive groups: 0

Topological Properties

• Globularity: 0.0634822
• Sterimol/B1: 2.44032
• Sterimol/B2: 3.91623
• Sterimol/B3: 4.50928
• Sterimol/B4: 9.11549
• Sterimol/L: 19.6549

Surface and Volume Properties

• Accessible surface: 744.609
• Positive charged surface: 476.016
• Negative charged surface: 268.594
• Volume: 431
• Hydrophobic surface: 588.363
• Hydrophilic surface: 156.246

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 4
• Acid groups: 0
• Basic groups: 1
• Chiral centers: 0

Drug- and Lead-like Properties

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