ENAMINE-ZINC03209602

MMsINC code: MMs01307173

• Type: Neutral
• Formula: C₃₂H₃₁N₄O₃S₂+
• SMILES: s1c2cc(ccc2nc1-c1ccc(NC(=O)c2cc(S(=O)(=O)N3CC[NH+](CC3)Cc3ccccc3)ccc2)cc1)C
• InChI: InChI=1/C32H30N4O3S2/c1-23-10-15-29-30(20-23)40-32(34-29)25-11-13-27(14-12-25)33-31(37)26-8-5-9-28(21-26)41(38,39)36-18-16-35(17-19-36)22-24-6-3-2-4-7-24/h2-15,20-21H,16-19,22H2,1H3,(H,33,37)/p+1

Potential Energy
Epot(MMFF94)=114.529 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 583.757 g/mol
• logS: -8.90336
• SlogP: 4.87982
• Reactive groups: 0

Topological Properties

• Globularity: 0.0484098
• Sterimol/B1: 3.92052
• Sterimol/B2: 3.99487
• Sterimol/B3: 5.64649
• Sterimol/B4: 8.44825
• Sterimol/L: 25.6162

Surface and Volume Properties

• Accessible surface: 903.291
• Positive charged surface: 521.828
• Negative charged surface: 381.463
• Volume: 549
• Hydrophobic surface: 764.225
• Hydrophilic surface: 139.066

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: 1
• Oprea's lead like rule: 0